(2S,4R)-1-[(2S)-2-[7-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C46H55F2N11O6S2 — CID 168946610

About (2S,4R)-1-[(2S)-2-[7-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[7-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 168946610) has the molecular formula C46H55F2N11O6S2 and a molecular weight of 960.15 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[7-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[(2S)-2-[7-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 168946610
• Molecular Formula: C46H55F2N11O6S2
• Molecular Weight: 960.15 g/mol
• Exact Mass: 959.37
• IUPAC Name: (2S,4R)-1-[(2S)-2-[7-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCn2cc(-c3cnc(N)c4c(-c5ccc(NS(=O)(=O)C(F)F)cc5)nn(C)c34)cn2)C(C)(C)C)cc1
• InChI: InChI=1S/C46H55F2N11O6S2/c1-27-40(66-26-52-27)30-13-11-28(12-14-30)21-51-43(62)35-20-33(60)25-59(35)44(63)41(46(2,3)4)54-36(61)10-8-6-7-9-19-58-24-31(22-53-58)34-23-50-42(49)37-38(55-57(5)39(34)37)29-15-17-32(18-16-29)56-67(64,65)45(47)48/h11-18,22-24,26,33,35,41,45,56,60H,6-10,19-21,25H2,1-5H3,(H2,49,50)(H,51,62)(H,54,61)/t33-,35+,41-/m1/s1
• InChIKey: UTOQDQJGVBJBBC-VVBBOZGMSA-N
• XLogP: 6.24
• TPSA: 232.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.15
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[7-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[(2S)-2-[7-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 168946610) is (2S,4R)-1-[(2S)-2-[7-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[(2S)-2-[7-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[(2S)-2-[7-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)[C@@H]2C[C@@H](O)CN2C(=O)[C@@H](NC(=O)CCCCCCn2cc(-c3cnc(N)c4c(-c5ccc(NS(=O)(=O)C(F)F)cc5)nn(C)c34)cn2)C(C)(C)C)cc1.

What is the InChIKey of (2S,4R)-1-[(2S)-2-[7-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is UTOQDQJGVBJBBC-VVBBOZGMSA-N. The full InChI is InChI=1S/C46H55F2N11O6S2/c1-27-40(66-26-52-27)30-13-11-28(12-14-30)21-51-43(62)35-20-33(60)25-59(35)44(63)41(46(2,3)4)54-36(61)10-8-6-7-9-19-58-24-31(22-53-58)34-23-50-42(49)37-38(55-57(5)39(34)37)29-15-17-32(18-16-29)56-67(64,65)45(47)48/h11-18,22-24,26,33,35,41,45,56,60H,6-10,19-21,25H2,1-5H3,(H2,49,50)(H,51,62)(H,54,61)/t33-,35+,41-/m1/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[7-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[(2S)-2-[7-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 960.15 g/mol, XLogP of 6.24, 18 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[7-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]heptanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168946610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).