(4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[[6-(difluoromethoxy)-3-pyridinyl]amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide

C37H43ClF2N6O8S — CID 90894696

About (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[[6-(difluoromethoxy)-3-pyridinyl]amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide

(4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[[6-(difluoromethoxy)-3-pyridinyl]amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide (PubChem CID 90894696) has the molecular formula C37H43ClF2N6O8S and a molecular weight of 805.30 g/mol. Its IUPAC name is (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[[6-(difluoromethoxy)-3-pyridinyl]amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[[6-(difluoromethoxy)-3-pyridinyl]amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide
• PubChem CID: 90894696
• Molecular Formula: C37H43ClF2N6O8S
• Molecular Weight: 805.30 g/mol
• Exact Mass: 804.25
• IUPAC Name: (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[[6-(difluoromethoxy)-3-pyridinyl]amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide
• SMILES: C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)[C@H](Nc1ccc(OC(F)F)nc1)C(C)(C)C)C(=O)N1C[C@H](Oc2ncc(OC)c3ccc(Cl)cc23)CC1C
• InChI: InChI=1S/C37H43ClF2N6O8S/c1-7-21-16-37(21,33(48)44-55(50,51)25-10-11-25)46(32(47)30(36(3,4)5)43-23-9-13-29(41-17-23)54-34(39)40)35(49)45-19-24(14-20(45)2)53-31-27-15-22(38)8-12-26(27)28(52-6)18-42-31/h7-9,12-13,15,17-18,20-21,24-25,30,34,43H,1,10-11,14,16,19H2,2-6H3,(H,44,48)/t20?,21-,24-,30+,37-/m1/s1
• InChIKey: OMNDDIDTONPFNK-XFYJJVRHSA-N
• XLogP: 5.76
• TPSA: 169.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	805.30
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[[6-(difluoromethoxy)-3-pyridinyl]amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide?

The IUPAC name of (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[[6-(difluoromethoxy)-3-pyridinyl]amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide (CID 90894696) is (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[[6-(difluoromethoxy)-3-pyridinyl]amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide.

What is the SMILES notation for (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[[6-(difluoromethoxy)-3-pyridinyl]amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide?

The canonical SMILES for (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[[6-(difluoromethoxy)-3-pyridinyl]amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide is C=C[C@@H]1C[C@@]1(C(=O)NS(=O)(=O)C1CC1)N(C(=O)[C@H](Nc1ccc(OC(F)F)nc1)C(C)(C)C)C(=O)N1C[C@H](Oc2ncc(OC)c3ccc(Cl)cc23)CC1C.

What is the InChIKey of (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[[6-(difluoromethoxy)-3-pyridinyl]amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide?

The InChIKey is OMNDDIDTONPFNK-XFYJJVRHSA-N. The full InChI is InChI=1S/C37H43ClF2N6O8S/c1-7-21-16-37(21,33(48)44-55(50,51)25-10-11-25)46(32(47)30(36(3,4)5)43-23-9-13-29(41-17-23)54-34(39)40)35(49)45-19-24(14-20(45)2)53-31-27-15-22(38)8-12-26(27)28(52-6)18-42-31/h7-9,12-13,15,17-18,20-21,24-25,30,34,43H,1,10-11,14,16,19H2,2-6H3,(H,44,48)/t20?,21-,24-,30+,37-/m1/s1.

What are the key properties of (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[[6-(difluoromethoxy)-3-pyridinyl]amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide?

(4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[[6-(difluoromethoxy)-3-pyridinyl]amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide has a molecular weight of 805.30 g/mol, XLogP of 5.76, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-N-[(2R)-2-[[6-(difluoromethoxy)-3-pyridinyl]amino]-3,3-dimethylbutanoyl]-2-methylpyrrolidine-1-carboxamide is sourced from PubChem (CID 90894696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).