(3S)-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-fluoropyrrolidine-1-carboxamide

C30H30F4N6O3S — CID 57389075

IUPAC(3S)-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-fluoropyrrolidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)N5CC[C@H](F)C5)C4)c(F)cc3F)c3cc(F)cnc32)cc1
InChIInChI=1S/C30H30F4N6O3S/c1-17-5-7-22(8-6-17)44(42,43)40-16-24(23-11-19(32)14-35-29(23)40)27-25(33)13-26(34)28(38-27)36-20-3-2-4-21(12-20)37-30(41)39-10-9-18(31)15-39/h5-8,11,13-14,16,18,20-21H,2-4,9-10,12,15H2,1H3,(H,36,38)(H,37,41)/t18-,20-,21+/m0/s1
InChIKeyVJTNGXKMGDSEDH-SESVDKBCSA-N
MW630.67 g/mol
LogP5.54
Rot. Bonds6

About (3S)-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-fluoropyrrolidine-1-carboxamide

(3S)-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-fluoropyrrolidine-1-carboxamide (PubChem CID 57389075) has the molecular formula C30H30F4N6O3S and a molecular weight of 630.67 g/mol. Its IUPAC name is (3S)-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-fluoropyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(3S)-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-fluoropyrrolidine-1-carboxamide
PubChem CID57389075
Molecular FormulaC30H30F4N6O3S
Molecular Weight630.67 g/mol
Exact Mass630.20
IUPAC Name(3S)-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-fluoropyrrolidine-1-carboxamide
SMILESCc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)N5CC[C@H](F)C5)C4)c(F)cc3F)c3cc(F)cnc32)cc1
InChIInChI=1S/C30H30F4N6O3S/c1-17-5-7-22(8-6-17)44(42,43)40-16-24(23-11-19(32)14-35-29(23)40)27-25(33)13-26(34)28(38-27)36-20-3-2-4-21(12-20)37-30(41)39-10-9-18(31)15-39/h5-8,11,13-14,16,18,20-21H,2-4,9-10,12,15H2,1H3,(H,36,38)(H,37,41)/t18-,20-,21+/m0/s1
InChIKeyVJTNGXKMGDSEDH-SESVDKBCSA-N
XLogP5.54
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.67
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (3S)-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-fluoropyrrolidine-1-carboxamide with MolForge

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Related Compounds

N-[(1R,3S)-3-[[5-fluoro-2-(5-fluoro-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]cyclohexyl]pyrrolidine-1-carboxamide
CID 122705784
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
N-[(4-fluorophenyl)methyl]-6-[methyl-[(3R)-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-yl]amino]pyridine-3-sulfonamide
CID 56848949
7-(4-aminocyclohexyl)-N-butyl-5-(3-fluoro-4-morpholin-4-ylsulfonylphenyl)pyrrolo[2,3-d]pyrimidin-2-amine
CID 89495755
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
(Z)-3-(1-(4-amino-2-fluorobut-2-en-1-yl)-2-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)-N,N-dimethylbenzenesulfonamide
CID 130302811

Frequently Asked Questions

What is the IUPAC name of (3S)-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-fluoropyrrolidine-1-carboxamide?
The IUPAC name of (3S)-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-fluoropyrrolidine-1-carboxamide (CID 57389075) is (3S)-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-fluoropyrrolidine-1-carboxamide.
What is the SMILES notation for (3S)-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-fluoropyrrolidine-1-carboxamide?
The canonical SMILES for (3S)-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-fluoropyrrolidine-1-carboxamide is Cc1ccc(S(=O)(=O)n2cc(-c3nc(N[C@H]4CCC[C@@H](NC(=O)N5CC[C@H](F)C5)C4)c(F)cc3F)c3cc(F)cnc32)cc1.
What is the InChIKey of (3S)-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-fluoropyrrolidine-1-carboxamide?
The InChIKey is VJTNGXKMGDSEDH-SESVDKBCSA-N. The full InChI is InChI=1S/C30H30F4N6O3S/c1-17-5-7-22(8-6-17)44(42,43)40-16-24(23-11-19(32)14-35-29(23)40)27-25(33)13-26(34)28(38-27)36-20-3-2-4-21(12-20)37-30(41)39-10-9-18(31)15-39/h5-8,11,13-14,16,18,20-21H,2-4,9-10,12,15H2,1H3,(H,36,38)(H,37,41)/t18-,20-,21+/m0/s1.
What are the key properties of (3S)-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-fluoropyrrolidine-1-carboxamide?
(3S)-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-fluoropyrrolidine-1-carboxamide has a molecular weight of 630.67 g/mol, XLogP of 5.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-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-fluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 57389075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).