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

C46H56Cl2F2N6O6S — CID 175497009

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

1-[2-[7-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]-(3,5-dichloro-4-pyridinyl)amino]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 175497009) has the molecular formula C46H56Cl2F2N6O6S and a molecular weight of 929.96 g/mol. Its IUPAC name is 1-[2-[7-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]-(3,5-dichloro-4-pyridinyl)amino]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-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]-(3,5-dichloro-4-pyridinyl)amino]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 175497009
• Molecular Formula: C46H56Cl2F2N6O6S
• Molecular Weight: 929.96 g/mol
• Exact Mass: 928.33
• IUPAC Name: 1-[2-[7-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]-(3,5-dichloro-4-pyridinyl)amino]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(NCCCCCCCN(C(=O)c2ccc(OC(F)F)c(OCC3CC3)c2)c2c(Cl)cncc2Cl)C(C)(C)C)cc1
• InChI: InChI=1S/C46H56Cl2F2N6O6S/c1-28-40(63-27-54-28)31-14-12-29(13-15-31)22-53-42(58)36-21-33(57)25-56(36)44(60)41(46(2,3)4)52-18-8-6-5-7-9-19-55(39-34(47)23-51-24-35(39)48)43(59)32-16-17-37(62-45(49)50)38(20-32)61-26-30-10-11-30/h12-17,20,23-24,27,30,33,36,41,45,52,57H,5-11,18-19,21-22,25-26H2,1-4H3,(H,53,58)
• InChIKey: DVNCBPQBFWQRQX-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 146.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.96
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	3
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-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]-(3,5-dichloro-4-pyridinyl)amino]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-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]-(3,5-dichloro-4-pyridinyl)amino]heptylamino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide (CID 175497009) is 1-[2-[7-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]-(3,5-dichloro-4-pyridinyl)amino]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-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]-(3,5-dichloro-4-pyridinyl)amino]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-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]-(3,5-dichloro-4-pyridinyl)amino]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(NCCCCCCCN(C(=O)c2ccc(OC(F)F)c(OCC3CC3)c2)c2c(Cl)cncc2Cl)C(C)(C)C)cc1.

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

The InChIKey is DVNCBPQBFWQRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H56Cl2F2N6O6S/c1-28-40(63-27-54-28)31-14-12-29(13-15-31)22-53-42(58)36-21-33(57)25-56(36)44(60)41(46(2,3)4)52-18-8-6-5-7-9-19-55(39-34(47)23-51-24-35(39)48)43(59)32-16-17-37(62-45(49)50)38(20-32)61-26-30-10-11-30/h12-17,20,23-24,27,30,33,36,41,45,52,57H,5-11,18-19,21-22,25-26H2,1-4H3,(H,53,58).

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

1-[2-[7-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]-(3,5-dichloro-4-pyridinyl)amino]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 929.96 g/mol, XLogP of 9.09, 21 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[7-[[3-(cyclopropylmethoxy)-4-(difluoromethoxy)benzoyl]-(3,5-dichloro-4-pyridinyl)amino]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 175497009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).