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

C24H25F2N3O3S — CID 159037264

IUPAC2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone
SMILESCS(=O)(=O)c1cc(C2CCC2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C24H25F2N3O3S/c1-33(31,32)22-9-15(13-3-2-4-13)7-8-17(22)28-18-10-16(11-21(30)14-5-6-14)27-19-12-20(24(25)26)29-23(18)19/h7-10,13-14,24H,2-6,11-12H2,1H3,(H,27,28)
InChIKeyNOOKRFOEYNFSEB-UHFFFAOYSA-N
MW473.55 g/mol
LogP4.91
Rot. Bonds8

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

2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone (PubChem CID 159037264) has the molecular formula C24H25F2N3O3S and a molecular weight of 473.55 g/mol. Its IUPAC name is 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone.

Molecular Properties

Compound Name2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone
PubChem CID159037264
Molecular FormulaC24H25F2N3O3S
Molecular Weight473.55 g/mol
Exact Mass473.16
IUPAC Name2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone
SMILESCS(=O)(=O)c1cc(C2CCC2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2
InChIInChI=1S/C24H25F2N3O3S/c1-33(31,32)22-9-15(13-3-2-4-13)7-8-17(22)28-18-10-16(11-21(30)14-5-6-14)27-19-12-20(24(25)26)29-23(18)19/h7-10,13-14,24H,2-6,11-12H2,1H3,(H,27,28)
InChIKeyNOOKRFOEYNFSEB-UHFFFAOYSA-N
XLogP4.91
TPSA88.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.55
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-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-[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
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
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-[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-(difluoromethyl)-7-[2-methoxy-4-(pyrrolidine-1-carbonyl)anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 140871706
1-[(1S)-2,2-difluorocyclopropyl]-2-[2-(difluoromethyl)-7-[4-(1-methylpyrazol-3-yl)-2-methylsulfonylanilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 159793800
1-cyclopropyl-2-[2-(difluoromethyl)-7-[2-(N,S-dimethylsulfonimidoyl)-4-[4-(methoxymethyl)-5-methyl-1,3-thiazol-2-yl]anilino]-3H-pyrrolo[3,2-b]pyridin-5-yl]ethanone
CID 147294120
2-[7-[4-(azetidine-1-carbonyl)-2-methoxyanilino]-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone
CID 140871709
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

Frequently Asked Questions

What is the IUPAC name of 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone?
The IUPAC name of 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone (CID 159037264) is 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone.
What is the SMILES notation for 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone?
The canonical SMILES for 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone is CS(=O)(=O)c1cc(C2CCC2)ccc1Nc1cc(CC(=O)C2CC2)nc2c1N=C(C(F)F)C2.
What is the InChIKey of 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone?
The InChIKey is NOOKRFOEYNFSEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N3O3S/c1-33(31,32)22-9-15(13-3-2-4-13)7-8-17(22)28-18-10-16(11-21(30)14-5-6-14)27-19-12-20(24(25)26)29-23(18)19/h7-10,13-14,24H,2-6,11-12H2,1H3,(H,27,28).
What are the key properties of 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone?
2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone has a molecular weight of 473.55 g/mol, XLogP of 4.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-(4-cyclobutyl-2-methylsulfonylanilino)-2-(difluoromethyl)-3H-pyrrolo[3,2-b]pyridin-5-yl]-1-cyclopropylethanone is sourced from PubChem (CID 159037264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).