7H2

(1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile

Created: 2016-10-24
Last modified:  2016-11-30

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Chemical Details

Formal Charge0
Atom Count41
Chiral Atom Count2
Bond Count44
Aromatic Bond Count5
2D diagram of 7H2
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Chemical Component Summary

Name(1R,2R)-2-(2-{[5-chloro-3-(trifluoromethyl)-1H-pyrazol-1-yl]methyl}-7-methyl-4-oxo-4H-pyrido[1,2-a]pyrimidin-6-yl)cyclopropane-1-carbonitrile
Systematic Name (OpenEye OEToolkits)(1~{R},2~{R})-2-[2-[[5-chloranyl-3-(trifluoromethyl)pyrazol-1-yl]methyl]-7-methyl-4-oxidanylidene-pyrido[1,2-a]pyrimidin-6-yl]cyclopropane-1-carbonitrile
FormulaC18 H13 Cl F3 N5 O
Molecular Weight407.777
TypeNON-POLYMER

Chemical Descriptors

TypeProgram Version Descriptor
SMILESACDLabs12.01C=3C2=NC(Cn1nc(cc1Cl)C(F)(F)F)=CC(N2C(=C(C=3)C)C4CC4C#N)=O
SMILESCACTVS3.385CC1=C([CH]2C[CH]2C#N)N3C(=O)C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3C=C1
SMILESOpenEye OEToolkits2.0.6CC1=C(N2C(=NC(=CC2=O)Cn3c(cc(n3)C(F)(F)F)Cl)C=C1)C4CC4C#N
Canonical SMILESCACTVS3.385 CC1=C([C@@H]2C[C@H]2C#N)N3C(=O)C=C(Cn4nc(cc4Cl)C(F)(F)F)N=C3C=C1
Canonical SMILESOpenEye OEToolkits2.0.6 CC1=C(N2C(=NC(=CC2=O)Cn3c(cc(n3)C(F)(F)F)Cl)C=C1)[C@@H]4C[C@H]4C#N
InChIInChI1.03 InChI=1S/C18H13ClF3N5O/c1-9-2-3-15-24-11(8-26-14(19)6-13(25-26)18(20,21)22)5-16(28)27(15)17(9)12-4-10(12)7-23/h2-3,5-6,10,12H,4,8H2,1H3/t10-,12+/m0/s1
InChIKeyInChI1.03 PXLJMGCNGCDJTO-CMPLNLGQSA-N

Related Resource References

Resource NameReference
PubChem 134157459
ChEMBL CHEMBL3983039