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

C56H58F3N11O8S2 — CID 168946351

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

(2S,4R)-1-[(2S)-2-[[4-[2-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethoxy]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 168946351) has the molecular formula C56H58F3N11O8S2 and a molecular weight of 1134.28 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[4-[2-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethoxy]benzoyl]amino]-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-[[4-[2-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethoxy]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 168946351
• Molecular Formula: C56H58F3N11O8S2
• Molecular Weight: 1134.28 g/mol
• Exact Mass: 1133.39
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[4-[2-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethoxy]benzoyl]amino]-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)c2ccc(OCCn3cc(-c4cnc(N)c5c(-c6ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c7ccc(F)cc7)c6)nn(C)c45)cn3)cc2)C(C)(C)C)cc1
• InChI: InChI=1S/C56H58F3N11O8S2/c1-31-49(79-30-63-31)35-9-7-33(8-10-35)25-62-53(73)44-24-40(71)29-70(44)54(74)50(56(3,4)5)65-52(72)36-13-18-41(19-14-36)77-22-21-69-28-38(26-64-69)42-27-61-51(60)46-47(66-68(6)48(42)46)37-15-20-43(67-80(75,76)55(58)59)45(23-37)78-32(2)34-11-16-39(57)17-12-34/h7-20,23,26-28,30,32,40,44,50,55,67,71H,21-22,24-25,29H2,1-6H3,(H2,60,61)(H,62,73)(H,65,72)/t32-,40+,44-,50+/m0/s1
• InChIKey: WAGKXWUBNANJJL-SLKICXBHSA-N
• XLogP: 8.26
• TPSA: 250.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 19
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1134.28
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[[4-[2-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethoxy]benzoyl]amino]-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-[[4-[2-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethoxy]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 168946351) is (2S,4R)-1-[(2S)-2-[[4-[2-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethoxy]benzoyl]amino]-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-[[4-[2-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethoxy]benzoyl]amino]-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-[[4-[2-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethoxy]benzoyl]amino]-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)c2ccc(OCCn3cc(-c4cnc(N)c5c(-c6ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c7ccc(F)cc7)c6)nn(C)c45)cn3)cc2)C(C)(C)C)cc1.

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

The InChIKey is WAGKXWUBNANJJL-SLKICXBHSA-N. The full InChI is InChI=1S/C56H58F3N11O8S2/c1-31-49(79-30-63-31)35-9-7-33(8-10-35)25-62-53(73)44-24-40(71)29-70(44)54(74)50(56(3,4)5)65-52(72)36-13-18-41(19-14-36)77-22-21-69-28-38(26-64-69)42-27-61-51(60)46-47(66-68(6)48(42)46)37-15-20-43(67-80(75,76)55(58)59)45(23-37)78-32(2)34-11-16-39(57)17-12-34/h7-20,23,26-28,30,32,40,44,50,55,67,71H,21-22,24-25,29H2,1-6H3,(H2,60,61)(H,62,73)(H,65,72)/t32-,40+,44-,50+/m0/s1.

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

(2S,4R)-1-[(2S)-2-[[4-[2-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethoxy]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1134.28 g/mol, XLogP of 8.26, 19 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[4-[2-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]ethoxy]benzoyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168946351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).