(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

C39H44ClFN6O7S2 — CID 67477351

About (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (PubChem CID 67477351) has the molecular formula C39H44ClFN6O7S2 and a molecular weight of 827.40 g/mol. Its IUPAC name is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-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-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide
• PubChem CID: 67477351
• Molecular Formula: C39H44ClFN6O7S2
• Molecular Weight: 827.40 g/mol
• Exact Mass: 826.24
• IUPAC Name: (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-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@@H](NC1=NC(c2ccccc2F)CS1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1
• InChI: InChI=1S/C39H44ClFN6O7S2/c1-6-21-17-39(21,36(50)46-56(51,52)24-12-13-24)45-33(48)30-16-23(54-34-27-15-22(40)11-14-25(27)31(53-5)18-42-34)19-47(30)35(49)32(38(2,3)4)44-37-43-29(20-55-37)26-9-7-8-10-28(26)41/h6-11,14-15,18,21,23-24,29-30,32H,1,12-13,16-17,19-20H2,2-5H3,(H,43,44)(H,45,48)(H,46,50)/t21-,23-,29?,30+,32-,39-/m1/s1
• InChIKey: UFPDOOBPZLEIHO-OPOAHXMCSA-N
• XLogP: 4.90
• TPSA: 168.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	827.40
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	3
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 (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-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-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide (CID 67477351) is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-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-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-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-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-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@@H](NC1=NC(c2ccccc2F)CS1)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-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

The InChIKey is UFPDOOBPZLEIHO-OPOAHXMCSA-N. The full InChI is InChI=1S/C39H44ClFN6O7S2/c1-6-21-17-39(21,36(50)46-56(51,52)24-12-13-24)45-33(48)30-16-23(54-34-27-15-22(40)11-14-25(27)31(53-5)18-42-34)19-47(30)35(49)32(38(2,3)4)44-37-43-29(20-55-37)26-9-7-8-10-28(26)41/h6-11,14-15,18,21,23-24,29-30,32H,1,12-13,16-17,19-20H2,2-5H3,(H,43,44)(H,45,48)(H,46,50)/t21-,23-,29?,30+,32-,39-/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-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide has a molecular weight of 827.40 g/mol, XLogP of 4.90, 12 rotatable bonds, 3 hydrogen bond donors, and 11 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-[(2S)-2-[[4-(2-fluorophenyl)-4,5-dihydro-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 67477351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).