(2S,4R)-4-(5-chloro-6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxy-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidine-2-carboxamide

C43H50ClF3N6O8S — CID 59450775

About (2S,4R)-4-(5-chloro-6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxy-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(5-chloro-6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxy-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidine-2-carboxamide (PubChem CID 59450775) has the molecular formula C43H50ClF3N6O8S and a molecular weight of 903.42 g/mol. Its IUPAC name is (2S,4R)-4-(5-chloro-6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxy-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-(5-chloro-6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxy-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 59450775
• Molecular Formula: C43H50ClF3N6O8S
• Molecular Weight: 903.42 g/mol
• Exact Mass: 902.31
• IUPAC Name: (2S,4R)-4-(5-chloro-6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxy-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccn3)cc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCC(C(F)(F)F)CC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C43H50ClF3N6O8S/c1-6-24-22-42(24,40(57)51-62(58,59)27-10-11-27)50-37(55)33-19-26(61-38-28-12-13-34(60-5)36(44)29(28)20-32(49-38)31-9-7-8-16-48-31)23-53(33)39(56)30(41(2,3)4)21-35(54)52-17-14-25(15-18-52)43(45,46)47/h6-9,12-13,16,20,24-27,30,33H,1,10-11,14-15,17-19,21-23H2,2-5H3,(H,50,55)(H,51,57)/t24-,26-,30-,33+,42?/m1/s1
• InChIKey: VWSOUIRIUQKGAP-UVGAFMOOSA-N
• XLogP: 5.83
• TPSA: 177.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	903.42
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-(5-chloro-6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxy-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-(5-chloro-6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxy-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidine-2-carboxamide (CID 59450775) is (2S,4R)-4-(5-chloro-6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxy-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-(5-chloro-6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxy-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-(5-chloro-6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxy-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidine-2-carboxamide is C=C[C@@H]1CC1(NC(=O)[C@@H]1C[C@@H](Oc2nc(-c3ccccn3)cc3c(Cl)c(OC)ccc23)CN1C(=O)[C@@H](CC(=O)N1CCC(C(F)(F)F)CC1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

What is the InChIKey of (2S,4R)-4-(5-chloro-6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxy-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidine-2-carboxamide?

The InChIKey is VWSOUIRIUQKGAP-UVGAFMOOSA-N. The full InChI is InChI=1S/C43H50ClF3N6O8S/c1-6-24-22-42(24,40(57)51-62(58,59)27-10-11-27)50-37(55)33-19-26(61-38-28-12-13-34(60-5)36(44)29(28)20-32(49-38)31-9-7-8-16-48-31)23-53(33)39(56)30(41(2,3)4)21-35(54)52-17-14-25(15-18-52)43(45,46)47/h6-9,12-13,16,20,24-27,30,33H,1,10-11,14-15,17-19,21-23H2,2-5H3,(H,50,55)(H,51,57)/t24-,26-,30-,33+,42?/m1/s1.

What are the key properties of (2S,4R)-4-(5-chloro-6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxy-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-(5-chloro-6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxy-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidine-2-carboxamide has a molecular weight of 903.42 g/mol, XLogP of 5.83, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(5-chloro-6-methoxy-3-pyridin-2-ylisoquinolin-1-yl)oxy-N-[(2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-3,3-dimethyl-2-[2-oxo-2-[4-(trifluoromethyl)piperidin-1-yl]ethyl]butanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59450775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).