1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile

C28H26F2N6O3S — CID 167506803

IUPAC1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(-c2cccc(C3(C#N)CC3)n2)cnc1-c1nc2cc(C(C)(F)F)n(C3CC3)c(=O)c2n1C
InChIInChI=1S/C28H26F2N6O3S/c1-4-40(38,39)20-12-16(18-6-5-7-21(33-18)28(15-31)10-11-28)14-32-23(20)25-34-19-13-22(27(2,29)30)36(17-8-9-17)26(37)24(19)35(25)3/h5-7,12-14,17H,4,8-11H2,1-3H3
InChIKeyPQPPUUICOMDZFH-UHFFFAOYSA-N
MW564.62 g/mol
LogP4.65
Rot. Bonds7

About 1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile

1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile (PubChem CID 167506803) has the molecular formula C28H26F2N6O3S and a molecular weight of 564.62 g/mol. Its IUPAC name is 1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
PubChem CID167506803
Molecular FormulaC28H26F2N6O3S
Molecular Weight564.62 g/mol
Exact Mass564.18
IUPAC Name1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
SMILESCCS(=O)(=O)c1cc(-c2cccc(C3(C#N)CC3)n2)cnc1-c1nc2cc(C(C)(F)F)n(C3CC3)c(=O)c2n1C
InChIInChI=1S/C28H26F2N6O3S/c1-4-40(38,39)20-12-16(18-6-5-7-21(33-18)28(15-31)10-11-28)14-32-23(20)25-34-19-13-22(27(2,29)30)36(17-8-9-17)26(37)24(19)35(25)3/h5-7,12-14,17H,4,8-11H2,1-3H3
InChIKeyPQPPUUICOMDZFH-UHFFFAOYSA-N
XLogP4.65
TPSA123.53 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.62
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile with MolForge

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Related Compounds

5-cyclopropyl-2-[3-ethylsulfonyl-5-[4-(trifluoromethyl)-2-pyridinyl]-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 129183411
2-(5-bromo-3-ethylsulfonyl-2-pyridinyl)-5-cyclopropyl-3,6-dimethylimidazo[4,5-c]pyridin-4-one
CID 170041474
1-[4-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]phenyl]cyclopropane-1-carbonitrile
CID 167506917
1-[5-[6-(2,2-difluoro-7-methyl-[1,3]dioxolo[4,5-f]benzimidazol-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile
CID 168853832
6-[5-(6-cyclopropyl-2-pyridinyl)-3-ethylsulfonyl-2-pyridinyl]-7-methyl-3-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-c]pyridazine
CID 167506602
5-cyclopropyl-2-[3-ethylsulfonyl-6-(1H-1,2,4-triazol-2-ium-2-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 140936436
5-benzyl-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 118900962
N-[2-[5-(1-cyanocyclopropyl)-3-ethylsulfonyl-2-pyridinyl]-1-methylbenzimidazol-5-yl]-1,1,1-trifluoromethanesulfonamide
CID 175370853
1-[2-[3,5-dimethyl-4-oxo-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]-3-ethylsulfonylimidazo[1,2-a]pyridin-7-yl]cyclopropane-1-carbonitrile
CID 139494467
2-[5-(4-cyclopropylphenyl)-3-ethylsulfonyl-2-pyridinyl]-3-methyl-6-(trifluoromethylsulfonyl)imidazo[4,5-b]pyridine
CID 167506667
5-ethyl-2-(3-ethylsulfonyl-6-phenyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-4-one
CID 140936434
2-[3-ethylsulfonyl-5-(4-ethylsulfonylphenyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridine
CID 118656836

Frequently Asked Questions

What is the IUPAC name of 1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile (CID 167506803) is 1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile is CCS(=O)(=O)c1cc(-c2cccc(C3(C#N)CC3)n2)cnc1-c1nc2cc(C(C)(F)F)n(C3CC3)c(=O)c2n1C.
What is the InChIKey of 1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile?
The InChIKey is PQPPUUICOMDZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O3S/c1-4-40(38,39)20-12-16(18-6-5-7-21(33-18)28(15-31)10-11-28)14-32-23(20)25-34-19-13-22(27(2,29)30)36(17-8-9-17)26(37)24(19)35(25)3/h5-7,12-14,17H,4,8-11H2,1-3H3.
What are the key properties of 1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile?
1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile has a molecular weight of 564.62 g/mol, XLogP of 4.65, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[6-[5-cyclopropyl-6-(1,1-difluoroethyl)-3-methyl-4-oxoimidazo[4,5-c]pyridin-2-yl]-5-ethylsulfonyl-3-pyridinyl]-2-pyridinyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 167506803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).