N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide

C30H29F5N6O3S — CID 57388990

IUPACN-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)N5CCC(F)(F)C5)C4)c(F)cc3F)c3cc(F)cnc32)cc1
InChIInChI=1S/C30H29F5N6O3S/c1-17-5-7-21(8-6-17)45(43,44)41-15-23(22-11-18(31)14-36-28(22)41)26-24(32)13-25(33)27(39-26)37-19-3-2-4-20(12-19)38-29(42)40-10-9-30(34,35)16-40/h5-8,11,13-15,19-20H,2-4,9-10,12,16H2,1H3,(H,37,39)(H,38,42)/t19-,20+/m0/s1
InChIKeyIFVSKCHSSXGHDO-VQTJNVASSA-N
MW648.66 g/mol
LogP5.83
Rot. Bonds6

About N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide

N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide (PubChem CID 57388990) has the molecular formula C30H29F5N6O3S and a molecular weight of 648.66 g/mol. Its IUPAC name is N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide
PubChem CID57388990
Molecular FormulaC30H29F5N6O3S
Molecular Weight648.66 g/mol
Exact Mass648.19
IUPAC NameN-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)N5CCC(F)(F)C5)C4)c(F)cc3F)c3cc(F)cnc32)cc1
InChIInChI=1S/C30H29F5N6O3S/c1-17-5-7-21(8-6-17)45(43,44)41-15-23(22-11-18(31)14-36-28(22)41)26-24(32)13-25(33)27(39-26)37-19-3-2-4-20(12-19)38-29(42)40-10-9-30(34,35)16-40/h5-8,11,13-15,19-20H,2-4,9-10,12,16H2,1H3,(H,37,39)(H,38,42)/t19-,20+/m0/s1
InChIKeyIFVSKCHSSXGHDO-VQTJNVASSA-N
XLogP5.83
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.66
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide with MolForge

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Related Compounds

4-(3-cyano-1-cyclobutyl-5-methyl-pyrrolo[2,3-b]pyridin-2-yl)-N-[(1S)-2,2,2-trifluoro-1-methyl-ethyl]benzenesulfonamide
CID 49780668
N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-4-methylbenzenesulfonamide
CID 60154829
N-[3-amino-5-(3-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-5-yl)phenyl]-2,4-difluorobenzenesulfonamide
CID 60154830
7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 89495755
N-(2-aminoethyl)-4-(2-pyridin-4-yl-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide;2,2,2-trifluoroacetic acid
CID 44525581
US9814704, Example 30
CID 70225829
7-[(4-aminocyclohexyl)methyl]-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 71544315
US9796708, Example 371
CID 90420098
US9796708, Example 316
CID 90420112
US9796708, Example 812
CID 118897309
N-[3-(4-Amino-7-methyl-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-fluoro-phenyl]-4-trifluoromethyl-benzenesulfonamide
CID 132256698
US11780845, Example 316
CID 155309289

Frequently Asked Questions

What is the IUPAC name of N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide?
The IUPAC name of N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide (CID 57388990) is N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide.
What is the SMILES notation for N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide?
The canonical SMILES for N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)N5CCC(F)(F)C5)C4)c(F)cc3F)c3cc(F)cnc32)cc1.
What is the InChIKey of N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide?
The InChIKey is IFVSKCHSSXGHDO-VQTJNVASSA-N. The full InChI is InChI=1S/C30H29F5N6O3S/c1-17-5-7-21(8-6-17)45(43,44)41-15-23(22-11-18(31)14-36-28(22)41)26-24(32)13-25(33)27(39-26)37-19-3-2-4-20(12-19)38-29(42)40-10-9-30(34,35)16-40/h5-8,11,13-15,19-20H,2-4,9-10,12,16H2,1H3,(H,37,39)(H,38,42)/t19-,20+/m0/s1.
What are the key properties of N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide?
N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide has a molecular weight of 648.66 g/mol, XLogP of 5.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,3S)-3-[[3,5-difluoro-6-[5-fluoro-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-3-yl]-2-pyridinyl]amino]cyclohexyl]-3,3-difluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 57388990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).