N-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide

C31H36F4N6O2S — CID 169294850

IUPACN-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)Nc2cc(F)c(-c3nn(C(C)C)c4c(C5CCC(NC[C@H](C)F)CC5)cnc(N)c34)cc2F)c1
InChIInChI=1S/C31H36F4N6O2S/c1-16(2)41-30-22(19-6-8-20(9-7-19)37-14-18(4)32)15-38-31(36)28(30)29(39-41)21-12-25(35)26(13-24(21)34)40-44(42,43)27-11-17(3)5-10-23(27)33/h5,10-13,15-16,18-20,37,40H,6-9,14H2,1-4H3,(H2,36,38)/t18-,19?,20?/m0/s1
InChIKeyDVAPCZKUWMJOCE-HDYDNRTBSA-N
MW632.73 g/mol
LogP6.76
Rot. Bonds9

About N-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide

N-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide (PubChem CID 169294850) has the molecular formula C31H36F4N6O2S and a molecular weight of 632.73 g/mol. Its IUPAC name is N-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide
PubChem CID169294850
Molecular FormulaC31H36F4N6O2S
Molecular Weight632.73 g/mol
Exact Mass632.26
IUPAC NameN-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide
SMILESCc1ccc(F)c(S(=O)(=O)Nc2cc(F)c(-c3nn(C(C)C)c4c(C5CCC(NC[C@H](C)F)CC5)cnc(N)c34)cc2F)c1
InChIInChI=1S/C31H36F4N6O2S/c1-16(2)41-30-22(19-6-8-20(9-7-19)37-14-18(4)32)15-38-31(36)28(30)29(39-41)21-12-25(35)26(13-24(21)34)40-44(42,43)27-11-17(3)5-10-23(27)33/h5,10-13,15-16,18-20,37,40H,6-9,14H2,1-4H3,(H2,36,38)/t18-,19?,20?/m0/s1
InChIKeyDVAPCZKUWMJOCE-HDYDNRTBSA-N
XLogP6.76
TPSA114.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.73
LogP ≤ 56.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide with MolForge

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Related Compounds

3-({4-[(2,3-dimethyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 10180652
3-({4-[(1,3-dimethyl-1H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949546
3-({4-[(2-benzyl-3-methyl-2H-indazol-6-yl)(methyl)amino]pyrimidin-2-yl}amino)benzene-1-sulfonamide
CID 24949702
2-Amino-pyrazolopyridine, 19
CID 25093256
4-((4-((2,3-dimethyl-2H-indazole-6-yl)(methyl) amino)pyrimidin-2-yl)amino) benzenesulfonamide (P2b)
CID 74982356
3-[6-[4-[(2R,6S)-2,6-dimethylpiperazin-1-yl]phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]benzenesulfonamide
CID 118664452
N-carbamimidoyl-4-((4-((2,3-dimethyl-2H-indazole-6-yl)amino)pyrimidin-2-yl)amino) benzenesulfonamide (P1g)
CID 74982365
N-carbamimidoyl-4-((4-((2,3-dimethyl-2H-indazole-6-yl)(methyl)amino)pyrimidin-2-yl)amino) benzenesulfonamide (P2g)
CID 74982366
2,4-difluoro-N-[6-[2-[(2-methylpyrimidin-4-yl)amino]-4-pyridinyl]pyrazolo[1,5-a]pyridin-4-yl]benzenesulfonamide
CID 118249309
2,4-difluoro-N-[2-methyl-5-[2-[(1-methylpyrazol-3-yl)amino]-4-pyridinyl]-3-pyridinyl]benzenesulfonamide
CID 118249359
US10112926, Example 1
CID 118470282
US11649237, Example 218
CID 137528020

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide?
The IUPAC name of N-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide (CID 169294850) is N-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide is Cc1ccc(F)c(S(=O)(=O)Nc2cc(F)c(-c3nn(C(C)C)c4c(C5CCC(NC[C@H](C)F)CC5)cnc(N)c34)cc2F)c1.
What is the InChIKey of N-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide?
The InChIKey is DVAPCZKUWMJOCE-HDYDNRTBSA-N. The full InChI is InChI=1S/C31H36F4N6O2S/c1-16(2)41-30-22(19-6-8-20(9-7-19)37-14-18(4)32)15-38-31(36)28(30)29(39-41)21-12-25(35)26(13-24(21)34)40-44(42,43)27-11-17(3)5-10-23(27)33/h5,10-13,15-16,18-20,37,40H,6-9,14H2,1-4H3,(H2,36,38)/t18-,19?,20?/m0/s1.
What are the key properties of N-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide?
N-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide has a molecular weight of 632.73 g/mol, XLogP of 6.76, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-amino-7-[4-[[(2S)-2-fluoropropyl]amino]cyclohexyl]-1-propan-2-ylpyrazolo[4,5-c]pyridin-3-yl]-2,5-difluorophenyl]-2-fluoro-5-methylbenzenesulfonamide is sourced from PubChem (CID 169294850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).