FTI

1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE

Created:	2002-12-13
Last modified:	2011-06-04

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1 entries where FTI is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	58
Chiral Atom Count	0
Bond Count	62
Aromatic Bond Count	22

2D diagram of FTI

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Chemical Component Summary
Name	1-{2-[3-(4-CYANO-BENZYL)-3H-IMIDAZOL-4-YL]-ACETYL}-5-NAPHTHALEN-1-YL-1,2,3,6-TETRAHYDRO-PYRIDINE-4-CARBONITRILE
Systematic Name (OpenEye OEToolkits)	1-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethanoyl]-3-naphthalen-1-yl-5,6-dihydro-2H-pyridine-4-carbonitrile
Formula	C₂₉ H₂₃ N₅ O
Molecular Weight	457.526
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	10.04	N#CC5=C(c2c1ccccc1ccc2)CN(C(=O)Cc3cncn3Cc4ccc(C#N)cc4)CC5
SMILES	CACTVS	3.341	O=C(Cc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N
SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)cccc2C3=C(CCN(C3)C(=O)Cc4cncn4Cc5ccc(cc5)C#N)C#N
Canonical SMILES	CACTVS	3.341	O=C(Cc1cncn1Cc2ccc(cc2)C#N)N3CCC(=C(C3)c4cccc5ccccc45)C#N
Canonical SMILES	OpenEye OEToolkits	1.5.0	c1ccc2c(c1)cccc2C3=C(CCN(C3)C(=O)Cc4cncn4Cc5ccc(cc5)C#N)C#N
InChI	InChI	1.03	InChI=1S/C29H23N5O/c30-15-21-8-10-22(11-9-21)18-34-20-32-17-25(34)14-29(35)33-13-12-24(16-31)28(19-33)27-7-3-5-23-4-1-2-6-26(23)27/h1-11,17,20H,12-14,18-19H2
InChIKey	InChI	1.03	KXPIURLUHSBSHE-UHFFFAOYSA-N

Related Resource References

Resource Name	Reference
PubChem	4631604
ChEMBL	CHEMBL30059

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