2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone

C20H18ClF2N3O3S — CID 140871715

IUPAC2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone
SMILESCS(=O)(=O)c1cc(Cl)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C20H18ClF2N3O3S/c1-30(28,29)18-6-11(21)4-5-13(18)25-14-7-12(8-17(27)10-2-3-10)24-15-9-16(20(22)23)26-19(14)15/h4-7,10,20H,2-3,8-9H2,1H3,(H,24,25)
InChIKeyOLNRSAZAYATKOV-UHFFFAOYSA-N
MW453.90 g/mol
LogP4.30
Rot. Bonds7

About 2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone

2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone (PubChem CID 140871715) has the molecular formula C20H18ClF2N3O3S and a molecular weight of 453.90 g/mol. Its IUPAC name is 2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone.

Molecular Properties

Compound Name2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone
PubChem CID140871715
Molecular FormulaC20H18ClF2N3O3S
Molecular Weight453.90 g/mol
Exact Mass453.07
IUPAC Name2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone
SMILESCS(=O)(=O)c1cc(Cl)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C20H18ClF2N3O3S/c1-30(28,29)18-6-11(21)4-5-13(18)25-14-7-12(8-17(27)10-2-3-10)24-15-9-16(20(22)23)26-19(14)15/h4-7,10,20H,2-3,8-9H2,1H3,(H,24,25)
InChIKeyOLNRSAZAYATKOV-UHFFFAOYSA-N
XLogP4.30
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.90
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-cyclopropyl-2-[2-(difluoromethyl)-7-(4-fluoro-2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 140871703
2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-(2,2-difluorocyclopropyl)ethanone
CID 146817486
1-cyclopropyl-2-[2-(difluoromethyl)-7-(2-methylsulfonylanilino)-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 146882853
1-cyclopropyl-2-[7-(4-fluoro-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 147100798
1-cyclopropyl-2-[2-methyl-7-[2-methylsulfonyl-4-(trifluoromethyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 147261256
2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S)-2,2-difluorocyclopropyl]ethanone
CID 147492244
2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-2,2-difluorocyclopropyl]ethanone
CID 147492245
1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-[(R)-methylsulfinyl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 147504896
1-(2,2-difluorocyclopropyl)-2-[7-[4-(4,4-dimethyl-5H-1,3-thiazol-2-yl)-2-methylsulfonylanilino]-2-methyl-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 148358179
2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R,2R)-2-fluorocyclopropyl]ethanone
CID 149546554
2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1S)-2,2-difluorocyclopropyl]ethanone
CID 157322321
2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-[(1R)-2,2-difluorocyclopropyl]ethanone
CID 157322322

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone?
The IUPAC name of 2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone (CID 140871715) is 2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone.
What is the SMILES notation for 2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone?
The canonical SMILES for 2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone is CS(=O)(=O)c1cc(Cl)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2.
What is the InChIKey of 2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone?
The InChIKey is OLNRSAZAYATKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N3O3S/c1-30(28,29)18-6-11(21)4-5-13(18)25-14-7-12(8-17(27)10-2-3-10)24-15-9-16(20(22)23)26-19(14)15/h4-7,10,20H,2-3,8-9H2,1H3,(H,24,25).
What are the key properties of 2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone?
2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone has a molecular weight of 453.90 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-chloro-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone is sourced from PubChem (CID 140871715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).