(2S,4R)-1-[(2S)-2-[[2-[2-[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]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C56H65F3N12O8S2 — CID 168946020

About (2S,4R)-1-[(2S)-2-[[2-[2-[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]piperidin-1-yl]ethoxy]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-[2-[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]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 168946020) has the molecular formula C56H65F3N12O8S2 and a molecular weight of 1155.34 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[[2-[2-[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]piperidin-1-yl]ethoxy]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-[2-[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]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 168946020
• Molecular Formula: C56H65F3N12O8S2
• Molecular Weight: 1155.34 g/mol
• Exact Mass: 1154.44
• IUPAC Name: (2S,4R)-1-[(2S)-2-[[2-[2-[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]piperidin-1-yl]ethoxy]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)COCCN2CCCC(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/C56H65F3N12O8S2/c1-32-50(80-31-63-32)36-11-9-34(10-12-36)24-62-53(74)44-23-41(72)29-70(44)54(75)51(56(3,4)5)65-46(73)30-78-21-20-69-19-7-8-40(28-69)71-27-38(25-64-71)42-26-61-52(60)47-48(66-68(6)49(42)47)37-15-18-43(67-81(76,77)55(58)59)45(22-37)79-33(2)35-13-16-39(57)17-14-35/h9-18,22,25-27,31,33,40-41,44,51,55,67,72H,7-8,19-21,23-24,28-30H2,1-6H3,(H2,60,61)(H,62,74)(H,65,73)/t33-,40?,41+,44-,51+/m0/s1
• InChIKey: YADLJIKIGDQXRW-UGMQWDSZSA-N
• XLogP: 7.22
• TPSA: 254.05 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 20
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1155.34
LogP ≤ 5	7.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

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-[2-[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]piperidin-1-yl]ethoxy]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-[2-[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]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 168946020) is (2S,4R)-1-[(2S)-2-[[2-[2-[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]piperidin-1-yl]ethoxy]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-[2-[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]piperidin-1-yl]ethoxy]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-[2-[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]piperidin-1-yl]ethoxy]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)COCCN2CCCC(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-[[2-[2-[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]piperidin-1-yl]ethoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is YADLJIKIGDQXRW-UGMQWDSZSA-N. The full InChI is InChI=1S/C56H65F3N12O8S2/c1-32-50(80-31-63-32)36-11-9-34(10-12-36)24-62-53(74)44-23-41(72)29-70(44)54(75)51(56(3,4)5)65-46(73)30-78-21-20-69-19-7-8-40(28-69)71-27-38(25-64-71)42-26-61-52(60)47-48(66-68(6)49(42)47)37-15-18-43(67-81(76,77)55(58)59)45(22-37)79-33(2)35-13-16-39(57)17-14-35/h9-18,22,25-27,31,33,40-41,44,51,55,67,72H,7-8,19-21,23-24,28-30H2,1-6H3,(H2,60,61)(H,62,74)(H,65,73)/t33-,40?,41+,44-,51+/m0/s1.

What are the key properties of (2S,4R)-1-[(2S)-2-[[2-[2-[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]piperidin-1-yl]ethoxy]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-[2-[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]piperidin-1-yl]ethoxy]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 1155.34 g/mol, XLogP of 7.22, 20 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[(2S)-2-[[2-[2-[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]piperidin-1-yl]ethoxy]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 168946020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).