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

C53H59F3N12O7S2 — CID 168946016

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

(2S,4R)-1-[(2S)-2-[3-[3-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]azetidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 168946016) has the molecular formula C53H59F3N12O7S2 and a molecular weight of 1097.26 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[3-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]azetidin-1-yl]propanoylamino]-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-[3-[3-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]azetidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 168946016
• Molecular Formula: C53H59F3N12O7S2
• Molecular Weight: 1097.26 g/mol
• Exact Mass: 1096.40
• IUPAC Name: (2S,4R)-1-[(2S)-2-[3-[3-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]azetidin-1-yl]propanoylamino]-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)CCN2CC(n3cc(-c4cnc(N)c5c(-c6ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c7ccc(F)cc7)c6)nn(C)c45)cn3)C2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H59F3N12O7S2/c1-29-47(76-28-60-29)33-9-7-31(8-10-33)21-59-50(71)41-20-38(69)27-67(41)51(72)48(53(3,4)5)62-43(70)17-18-66-25-37(26-66)68-24-35(22-61-68)39-23-58-49(57)44-45(63-65(6)46(39)44)34-13-16-40(64-77(73,74)52(55)56)42(19-34)75-30(2)32-11-14-36(54)15-12-32/h7-16,19,22-24,28,30,37-38,41,48,52,64,69H,17-18,20-21,25-27H2,1-6H3,(H2,57,58)(H,59,71)(H,62,70)/t30-,38+,41-,48+/m0/s1
• InChIKey: VGEPGRSLIGBTFW-XFDOHPGUSA-N
• XLogP: 6.81
• TPSA: 244.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 18
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1097.26
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2S)-2-[3-[3-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]azetidin-1-yl]propanoylamino]-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-[3-[3-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]azetidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 168946016) is (2S,4R)-1-[(2S)-2-[3-[3-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]azetidin-1-yl]propanoylamino]-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-[3-[3-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]azetidin-1-yl]propanoylamino]-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-[3-[3-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]azetidin-1-yl]propanoylamino]-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)CCN2CC(n3cc(-c4cnc(N)c5c(-c6ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c7ccc(F)cc7)c6)nn(C)c45)cn3)C2)C(C)(C)C)cc1.

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

The InChIKey is VGEPGRSLIGBTFW-XFDOHPGUSA-N. The full InChI is InChI=1S/C53H59F3N12O7S2/c1-29-47(76-28-60-29)33-9-7-31(8-10-33)21-59-50(71)41-20-38(69)27-67(41)51(72)48(53(3,4)5)62-43(70)17-18-66-25-37(26-66)68-24-35(22-61-68)39-23-58-49(57)44-45(63-65(6)46(39)44)34-13-16-40(64-77(73,74)52(55)56)42(19-34)75-30(2)32-11-14-36(54)15-12-32/h7-16,19,22-24,28,30,37-38,41,48,52,64,69H,17-18,20-21,25-27H2,1-6H3,(H2,57,58)(H,59,71)(H,62,70)/t30-,38+,41-,48+/m0/s1.

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

(2S,4R)-1-[(2S)-2-[3-[3-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]azetidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 1097.26 g/mol, XLogP of 6.81, 18 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-[3-[3-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]azetidin-1-yl]propanoylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 168946016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).