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

C39H43Cl3F2N6O7S2 — CID 162334050

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

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;dihydrochloride (PubChem CID 162334050) has the molecular formula C39H43Cl3F2N6O7S2 and a molecular weight of 916.30 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-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;dihydrochloride.

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-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;dihydrochloride
• PubChem CID: 162334050
• Molecular Formula: C39H43Cl3F2N6O7S2
• Molecular Weight: 916.30 g/mol
• Exact Mass: 914.17
• IUPAC Name: (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;dihydrochloride
• SMILES: C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1nc(-c2cc(F)ccc2F)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.Cl.Cl
• InChI: InChI=1S/C39H41ClF2N6O7S2.2ClH/c1-6-20-16-39(20,36(51)47-57(52,53)24-9-10-24)46-33(49)30-15-23(55-34-26-13-21(40)7-11-25(26)31(54-5)17-43-34)18-48(30)35(50)32(38(2,3)4)45-37-44-29(19-56-37)27-14-22(41)8-12-28(27)42;;/h6-8,11-14,17,19-20,23-24,30,32H,1,9-10,15-16,18H2,2-5H3,(H,44,45)(H,46,49)(H,47,51);2*1H/t20-,23-,30+,32-,39-;;/m1../s1
• InChIKey: UMJQZUKKSMLUJI-PEGHLMFNSA-N
• XLogP: 6.69
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	916.30
LogP ≤ 5	6.69
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-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;dihydrochloride?

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-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;dihydrochloride (CID 162334050) is (2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;dihydrochloride.

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-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;dihydrochloride?

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-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;dihydrochloride is C=C[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2ncc(OC)c3ccc(Cl)cc23)CN1C(=O)[C@@H](Nc1nc(-c2cc(F)ccc2F)cs1)C(C)(C)C)C(=O)NS(=O)(=O)C1CC1.Cl.Cl.

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-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;dihydrochloride?

The InChIKey is UMJQZUKKSMLUJI-PEGHLMFNSA-N. The full InChI is InChI=1S/C39H41ClF2N6O7S2.2ClH/c1-6-20-16-39(20,36(51)47-57(52,53)24-9-10-24)46-33(49)30-15-23(55-34-26-13-21(40)7-11-25(26)31(54-5)17-43-34)18-48(30)35(50)32(38(2,3)4)45-37-44-29(19-56-37)27-14-22(41)8-12-28(27)42;;/h6-8,11-14,17,19-20,23-24,30,32H,1,9-10,15-16,18H2,2-5H3,(H,44,45)(H,46,49)(H,47,51);2*1H/t20-,23-,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-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;dihydrochloride?

(2S,4R)-4-(7-chloro-4-methoxyisoquinolin-1-yl)oxy-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-1-[(2S)-2-[[4-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;dihydrochloride has a molecular weight of 916.30 g/mol, XLogP of 6.69, 13 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-(2,5-difluorophenyl)-1,3-thiazol-2-yl]amino]-3,3-dimethylbutanoyl]pyrrolidine-2-carboxamide;dihydrochloride is sourced from PubChem (CID 162334050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).