1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

C24H27N3O4S — CID 147238732

IUPAC1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC1=Nc2c(Nc3ccc([C@H]4CCCO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1
InChIInChI=1S/C24H27N3O4S/c1-14-10-19-24(25-14)20(12-17(26-19)13-21(28)15-5-6-15)27-18-8-7-16(22-4-3-9-31-22)11-23(18)32(2,29)30/h7-8,11-12,15,22H,3-6,9-10,13H2,1-2H3,(H,26,27)/t22-/m1/s1
InChIKeyCKIPVMZQMKQTSL-JOCHJYFZSA-N
MW453.56 g/mol
LogP4.25
Rot. Bonds7

About 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone

1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (PubChem CID 147238732) has the molecular formula C24H27N3O4S and a molecular weight of 453.56 g/mol. Its IUPAC name is 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.

Molecular Properties

Compound Name1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
PubChem CID147238732
Molecular FormulaC24H27N3O4S
Molecular Weight453.56 g/mol
Exact Mass453.17
IUPAC Name1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
SMILESCC1=Nc2c(Nc3ccc([C@H]4CCCO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1
InChIInChI=1S/C24H27N3O4S/c1-14-10-19-24(25-14)20(12-17(26-19)13-21(28)15-5-6-15)27-18-8-7-16(22-4-3-9-31-22)11-23(18)32(2,29)30/h7-8,11-12,15,22H,3-6,9-10,13H2,1-2H3,(H,26,27)/t22-/m1/s1
InChIKeyCKIPVMZQMKQTSL-JOCHJYFZSA-N
XLogP4.25
TPSA97.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 162080083
1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 149475583
1-cyclopropyl-2-[7-[4-[(2S)-5,5-dimethyloxolan-2-yl]-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 147028548
1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(oxolan-3-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3R)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone;1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(3S)-oxolan-3-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 158497519
5-[(6-isocyano-2-pyridinyl)methyl]-2-methyl-N-[2-methylsulfonyl-4-[(2S)-oxolan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine
CID 158920353
2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone
CID 159037264
N-[5-cyclopropyl-2-[[5-(2-cyclopropyl-2-oxoethyl)-2-methyl-3H-pyrrolo[3,2-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 158577984
1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-2-yl)anilino]-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
CID 161397968
1-cyclopropyl-2-[7-[4-(5,5-dimethyloxan-2-yl)-2-methylsulfonylanilino]-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-5-yl]ethanone
CID 159011164
2-(difluoromethyl)-5-(6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazin-2-ylmethyl)-N-[2-methylsulfonyl-4-[(2S)-oxan-2-yl]phenyl]-3H-pyrrolo[3,2-b]pyridin-7-amine
CID 158316063
1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[2-methylsulfonyl-4-(oxan-4-yl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 158606453
1-[(1R,2R)-2-fluorocyclopropyl]-2-[2-methyl-7-[4-(1-methylimidazol-4-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 158108746

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The IUPAC name of 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone (CID 147238732) is 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone.
What is the SMILES notation for 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The canonical SMILES for 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is CC1=Nc2c(Nc3ccc([C@H]4CCCO4)cc3S(C)(=O)=O)cc(CC(=O)C3CC3)nc2C1.
What is the InChIKey of 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
The InChIKey is CKIPVMZQMKQTSL-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H27N3O4S/c1-14-10-19-24(25-14)20(12-17(26-19)13-21(28)15-5-6-15)27-18-8-7-16(22-4-3-9-31-22)11-23(18)32(2,29)30/h7-8,11-12,15,22H,3-6,9-10,13H2,1-2H3,(H,26,27)/t22-/m1/s1.
What are the key properties of 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone?
1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone has a molecular weight of 453.56 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-[(2R)-oxolan-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone is sourced from PubChem (CID 147238732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).