(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C36H41ClFN5O7S — CID 59423450

About (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 59423450) has the molecular formula C36H41ClFN5O7S and a molecular weight of 742.27 g/mol. Its IUPAC name is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 59423450
• Molecular Formula: C36H41ClFN5O7S
• Molecular Weight: 742.27 g/mol
• Exact Mass: 741.24
• IUPAC Name: (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)C(Nc1cccc(F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C36H41ClFN5O7S/c1-6-20-17-36(20,34(46)42-51(47,48)25-11-12-25)41-31(44)28-16-24(50-32-27-14-21(37)10-13-26(27)29(49-5)18-39-32)19-43(28)33(45)30(35(2,3)4)40-23-9-7-8-22(38)15-23/h6-10,13-15,18,20,24-25,28,30,40H,1,11-12,16-17,19H2,2-5H3,(H,41,44)(H,42,46)/t20-,24-,28+,30?,36-/m1/s1
• InChIKey: ZJNVOSZCHZVVKD-VFKSVGABSA-N
• XLogP: 4.58
• TPSA: 156.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	742.27
LogP ≤ 5	4.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 59423450) is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)C(Nc1cccc(F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.

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

The InChIKey is ZJNVOSZCHZVVKD-VFKSVGABSA-N. The full InChI is InChI=1S/C36H41ClFN5O7S/c1-6-20-17-36(20,34(46)42-51(47,48)25-11-12-25)41-31(44)28-16-24(50-32-27-14-21(37)10-13-26(27)29(49-5)18-39-32)19-43(28)33(45)30(35(2,3)4)40-23-9-7-8-22(38)15-23/h6-10,13-15,18,20,24-25,28,30,40H,1,11-12,16-17,19H2,2-5H3,(H,41,44)(H,42,46)/t20-,24-,28+,30?,36-/m1/s1.

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

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 742.27 g/mol, XLogP of 4.58, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[2-(3-fluoroanilino)-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 59423450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).