477

3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol

Created:	2012-01-05
Last modified:	2012-01-05

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2 entries where 477 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	45
Chiral Atom Count	0
Bond Count	48
Aromatic Bond Count	19

2D diagram of 477

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Chemical Component Summary
Name	3-{2-[5-(difluoromethyl)-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl}pentan-3-ol
Systematic Name (OpenEye OEToolkits)	3-[2-[5-[bis(fluoranyl)methyl]-2H-thieno[3,2-c]pyrazol-3-yl]-1H-indol-6-yl]pentan-3-ol
Formula	C₁₉ H₁₉ F₂ N₃ O S
Molecular Weight	375.435
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	FC(F)c3sc4c(c2cc1ccc(cc1n2)C(O)(CC)CC)nnc4c3
SMILES	CACTVS	3.370	CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)C(F)F
SMILES	OpenEye OEToolkits	1.7.6	CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)C(F)F)n[nH]3)O
Canonical SMILES	CACTVS	3.370	CCC(O)(CC)c1ccc2cc([nH]c2c1)c3[nH]nc4cc(sc34)C(F)F
Canonical SMILES	OpenEye OEToolkits	1.7.6	CCC(CC)(c1ccc2cc([nH]c2c1)c3c4c(cc(s4)C(F)F)n[nH]3)O
InChI	InChI	1.03	InChI=1S/C19H19F2N3OS/c1-3-19(25,4-2)11-6-5-10-7-13(22-12(10)8-11)16-17-14(23-24-16)9-15(26-17)18(20)21/h5-9,18,22,25H,3-4H2,1-2H3,(H,23,24)
InChIKey	InChI	1.03	CQZZZUNOWZUNNG-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
Pharos	CHEMBL2017556
PubChem	135566612
ChEMBL	CHEMBL2017556

RCSB PDB Core Operations are funded by the U.S. National Science Foundation (DBI-2321666), the US Department of Energy (DE-SC0019749), and the National Cancer Institute, National Institute of Allergy and Infectious Diseases, and National Institute of General Medical Sciences of the National Institutes of Health under grant R01GM157729.