1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

C54H61F4N7O9S2 — CID 158758612

IUPAC1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC1=Nc2c(Nc3ccc([C@H]4CCC(F)(F)CO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1.Cc1nc2c(Nc3ccc([C@H]4CCC(F)(F)CO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2n1C1CCCCO1
InChIInChI=1S/C29H34F2N4O5S.C25H27F2N3O4S/c1-17-32-27-22(14-20(15-23(36)18-6-7-18)33-28(27)35(17)26-5-3-4-12-39-26)34-21-9-8-19(13-25(21)41(2,37)38)24-10-11-29(30,31)16-40-24;1-14-9-19-24(28-14)20(11-17(29-19)12-21(31)15-3-4-15)30-18-6-5-16(10-23(18)35(2,32)33)22-7-8-25(26,27)13-34-22/h8-9,13-14,18,24,26H,3-7,10-12,15-16H2,1-2H3,(H,33,34);5-6,10-11,15,22H,3-4,7-9,12-13H2,1-2H3,(H,29,30)/t24-,26?;22-/m11/s1
InChIKeyIOJQCJHUJSSODQ-OTTCLXGMSA-N
MW1092.25 g/mol
LogP10.48
Rot. Bonds15

About 1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 158758612) has the molecular formula C54H61F4N7O9S2 and a molecular weight of 1092.25 g/mol. Its IUPAC name is 1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID158758612
Molecular FormulaC54H61F4N7O9S2
Molecular Weight1092.25 g/mol
Exact Mass1091.39
IUPAC Name1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC1=Nc2c(Nc3ccc([C@H]4CCC(F)(F)CO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1.Cc1nc2c(Nc3ccc([C@H]4CCC(F)(F)CO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2n1C1CCCCO1
InChIInChI=1S/C29H34F2N4O5S.C25H27F2N3O4S/c1-17-32-27-22(14-20(15-23(36)18-6-7-18)33-28(27)35(17)26-5-3-4-12-39-26)34-21-9-8-19(13-25(21)41(2,37)38)24-10-11-29(30,31)16-40-24;1-14-9-19-24(28-14)20(11-17(29-19)12-21(31)15-3-4-15)30-18-6-5-16(10-23(18)35(2,32)33)22-7-8-25(26,27)13-34-22/h8-9,13-14,18,24,26H,3-7,10-12,15-16H2,1-2H3,(H,33,34);5-6,10-11,15,22H,3-4,7-9,12-13H2,1-2H3,(H,29,30)/t24-,26?;22-/m11/s1
InChIKeyIOJQCJHUJSSODQ-OTTCLXGMSA-N
XLogP10.48
TPSA210.13 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001092.25
LogP ≤ 510.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Analyze 1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone with MolForge

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Related Compounds

2-[[4-[4-[[5-(cyclopropanecarbonylamino)-2-(difluoromethyl)-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,6,6-trimethyloxan-2-yl]methyl]-N-[7-[4-(1-methoxyethyl)-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
CID 134455360
N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134455833
2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
CID 134455898
cis-(1R,2R)-N-[7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
CID 134455905
2,2-difluoro-N-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
CID 134455935
N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134456028
2-(difluoromethyl)-5-N-(2,6-dimethylpyrimidin-4-yl)-7-N-[2-methylsulfonyl-4-[(2R)-oxan-2-yl]phenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
CID 134456072
N-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-[(3S)-oxan-3-yl]anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2,2-difluorocyclopropane-1-carboxamide
CID 134456138
2-[(5R)-5-[4-[[5-(cyclopropanecarbonylamino)-2-methyl-1H-imidazo[4,5-b]pyridin-7-yl]amino]-3-methylsulfonylphenyl]-2,2-dimethyloxolan-3-yl]-N-[7-[4-[(2S)-4-[2-[[2-(difluoromethyl)-7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-1H-imidazo[4,5-b]pyridin-5-yl]carbamoyl]cyclopropyl]-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-1H-imidazo[4,5-b]pyridin-5-yl]cyclopropane-1-carboxamide
CID 134456175
N-[2-(difluoromethyl)-7-[4-(4,5-dimethylfuran-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]cyclopropanecarboxamide
CID 134456183
cis-(1R,2R)-N-[2-(difluoromethyl)-7-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylanilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]-2-fluorocyclopropane-1-carboxamide
CID 134456204
2-(difluoromethyl)-7-N-[4-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-methylsulfonylphenyl]-3-(oxan-2-yl)imidazo[4,5-b]pyridine-5,7-diamine
CID 134456205

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 158758612) is 1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is CC1=Nc2c(Nc3ccc([C@H]4CCC(F)(F)CO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1.Cc1nc2c(Nc3ccc([C@H]4CCC(F)(F)CO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2n1C1CCCCO1.
What is the InChIKey of 1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is IOJQCJHUJSSODQ-OTTCLXGMSA-N. The full InChI is InChI=1S/C29H34F2N4O5S.C25H27F2N3O4S/c1-17-32-27-22(14-20(15-23(36)18-6-7-18)33-28(27)35(17)26-5-3-4-12-39-26)34-21-9-8-19(13-25(21)41(2,37)38)24-10-11-29(30,31)16-40-24;1-14-9-19-24(28-14)20(11-17(29-19)12-21(31)15-3-4-15)30-18-6-5-16(10-23(18)35(2,32)33)22-7-8-25(26,27)13-34-22/h8-9,13-14,18,24,26H,3-7,10-12,15-16H2,1-2H3,(H,33,34);5-6,10-11,15,22H,3-4,7-9,12-13H2,1-2H3,(H,29,30)/t24-,26?;22-/m11/s1.
What are the key properties of 1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 1092.25 g/mol, XLogP of 10.48, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[7-[4-[(2R)-5,5-difluorooxan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 158758612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).