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

C53H60F3N11O8S2 — CID 168946062

About (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]butoxy]acetyl]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-[[2-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 168946062) has the molecular formula C53H60F3N11O8S2 and a molecular weight of 1100.26 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]butoxy]acetyl]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-[[2-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 168946062
• Molecular Formula: C53H60F3N11O8S2
• Molecular Weight: 1100.26 g/mol
• Exact Mass: 1099.40
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]butoxy]acetyl]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)COCCCCn2cc(-c3cnc(N)c4c(-c5ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c6ccc(F)cc6)c5)nn(C)c34)cn2)C(C)(C)C)cc1
• InChI: InChI=1S/C53H60F3N11O8S2/c1-30-47(76-29-60-30)34-11-9-32(10-12-34)23-59-50(70)41-22-38(68)27-67(41)51(71)48(53(3,4)5)62-43(69)28-74-20-8-7-19-66-26-36(24-61-66)39-25-58-49(57)44-45(63-65(6)46(39)44)35-15-18-40(64-77(72,73)52(55)56)42(21-35)75-31(2)33-13-16-37(54)17-14-33/h9-18,21,24-26,29,31,38,41,48,52,64,68H,7-8,19-20,22-23,27-28H2,1-6H3,(H2,57,58)(H,59,70)(H,62,69)/t31-,38+,41-,48+/m0/s1
• InChIKey: OQDGOJPTXYEBDU-CDLRYUTFSA-N
• XLogP: 7.36
• TPSA: 250.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1100.26
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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-[[2-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]butoxy]acetyl]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-[[2-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]butoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 168946062) is (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]butoxy]acetyl]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-[[2-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]butoxy]acetyl]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-[[2-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]butoxy]acetyl]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)COCCCCn2cc(-c3cnc(N)c4c(-c5ccc(NS(=O)(=O)C(F)F)c(O[C@@H](C)c6ccc(F)cc6)c5)nn(C)c34)cn2)C(C)(C)C)cc1.

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

The InChIKey is OQDGOJPTXYEBDU-CDLRYUTFSA-N. The full InChI is InChI=1S/C53H60F3N11O8S2/c1-30-47(76-29-60-30)34-11-9-32(10-12-34)23-59-50(70)41-22-38(68)27-67(41)51(71)48(53(3,4)5)62-43(69)28-74-20-8-7-19-66-26-36(24-61-66)39-25-58-49(57)44-45(63-65(6)46(39)44)35-15-18-40(64-77(72,73)52(55)56)42(21-35)75-31(2)33-13-16-37(54)17-14-33/h9-18,21,24-26,29,31,38,41,48,52,64,68H,7-8,19-20,22-23,27-28H2,1-6H3,(H2,57,58)(H,59,70)(H,62,69)/t31-,38+,41-,48+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]butoxy]acetyl]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-[[2-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]butoxy]acetyl]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 1100.26 g/mol, XLogP of 7.36, 21 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-[[2-[4-[4-[4-amino-3-[4-(difluoromethylsulfonylamino)-3-[(1S)-1-(4-fluorophenyl)ethoxy]phenyl]-1-methylpyrazolo[4,5-c]pyridin-7-yl]pyrazol-1-yl]butoxy]acetyl]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 168946062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).