1-[2-[7-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

C42H50Cl2F2N6O6S — CID 175496956

About 1-[2-[7-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide

1-[2-[7-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175496956) has the molecular formula C42H50Cl2F2N6O6S and a molecular weight of 875.87 g/mol. Its IUPAC name is 1-[2-[7-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[7-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175496956
• Molecular Formula: C42H50Cl2F2N6O6S
• Molecular Weight: 875.87 g/mol
• Exact Mass: 874.29
• IUPAC Name: 1-[2-[7-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NCCCCCCCOc2cc(C(=O)Nc3c(Cl)cncc3Cl)ccc2OC(F)F)C(C)(C)C)cc1
• InChI: InChI=1S/C42H50Cl2F2N6O6S/c1-25-36(59-24-50-25)27-12-10-26(11-13-27)20-49-39(55)32-19-29(53)23-52(32)40(56)37(42(2,3)4)48-16-8-6-5-7-9-17-57-34-18-28(14-15-33(34)58-41(45)46)38(54)51-35-30(43)21-47-22-31(35)44/h10-15,18,21-22,24,29,32,37,41,48,53H,5-9,16-17,19-20,23H2,1-4H3,(H,49,55)(H,47,51,54)
• InChIKey: USNKXBGDNXUSTI-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 155.01 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.87
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[7-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-[7-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175496956) is 1-[2-[7-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]heptylamino]-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 1-[2-[7-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-[7-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is Cc1ncsc1-c1ccc(CNC(=O)C2CC(O)CN2C(=O)C(NCCCCCCCOc2cc(C(=O)Nc3c(Cl)cncc3Cl)ccc2OC(F)F)C(C)(C)C)cc1.

What is the InChIKey of 1-[2-[7-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is USNKXBGDNXUSTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H50Cl2F2N6O6S/c1-25-36(59-24-50-25)27-12-10-26(11-13-27)20-49-39(55)32-19-29(53)23-52(32)40(56)37(42(2,3)4)48-16-8-6-5-7-9-17-57-34-18-28(14-15-33(34)58-41(45)46)38(54)51-35-30(43)21-47-22-31(35)44/h10-15,18,21-22,24,29,32,37,41,48,53H,5-9,16-17,19-20,23H2,1-4H3,(H,49,55)(H,47,51,54).

What are the key properties of 1-[2-[7-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide?

1-[2-[7-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 875.87 g/mol, XLogP of 8.29, 19 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[5-[(3,5-dichloro-4-pyridinyl)carbamoyl]-2-(difluoromethoxy)phenoxy]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 175496956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).