(2S,4R)-N-[1-(dimethylsulfamoylcarbamoyl)-3-methylidenecyclopentyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-1-methoxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

C45H57F4N7O7S2 — CID 143977873

About (2S,4R)-N-[1-(dimethylsulfamoylcarbamoyl)-3-methylidenecyclopentyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-1-methoxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

(2S,4R)-N-[1-(dimethylsulfamoylcarbamoyl)-3-methylidenecyclopentyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-1-methoxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 143977873) has the molecular formula C45H57F4N7O7S2 and a molecular weight of 948.12 g/mol. Its IUPAC name is (2S,4R)-N-[1-(dimethylsulfamoylcarbamoyl)-3-methylidenecyclopentyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-1-methoxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[1-(dimethylsulfamoylcarbamoyl)-3-methylidenecyclopentyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-1-methoxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• PubChem CID: 143977873
• Molecular Formula: C45H57F4N7O7S2
• Molecular Weight: 948.12 g/mol
• Exact Mass: 947.37
• IUPAC Name: (2S,4R)-N-[1-(dimethylsulfamoylcarbamoyl)-3-methylidenecyclopentyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-1-methoxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• SMILES: C=C1CCC(NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)CN2C(OC)[C@@H](Nc2cc(F)cc(C(F)(F)F)c2)C(C)(C)C)(C(=O)NS(=O)(=O)N(C)C)C1
• InChI: InChI=1S/C45H57F4N7O7S2/c1-24(2)33-23-64-40(52-33)32-20-36(31-12-13-35(61-10)26(4)37(31)51-32)63-30-19-34(39(57)53-44(15-14-25(3)21-44)42(58)54-65(59,60)55(8)9)56(22-30)41(62-11)38(43(5,6)7)50-29-17-27(45(47,48)49)16-28(46)18-29/h12-13,16-18,20,23-24,30,34,38,41,50H,3,14-15,19,21-22H2,1-2,4-11H3,(H,53,57)(H,54,58)/t30-,34+,38-,41?,44?/m1/s1
• InChIKey: ZNKXLQSQPAWAPQ-LRYVZRDVSA-N
• XLogP: 7.80
• TPSA: 164.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.12
LogP ≤ 5	7.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[1-(dimethylsulfamoylcarbamoyl)-3-methylidenecyclopentyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-1-methoxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[1-(dimethylsulfamoylcarbamoyl)-3-methylidenecyclopentyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-1-methoxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 143977873) is (2S,4R)-N-[1-(dimethylsulfamoylcarbamoyl)-3-methylidenecyclopentyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-1-methoxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[1-(dimethylsulfamoylcarbamoyl)-3-methylidenecyclopentyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-1-methoxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[1-(dimethylsulfamoylcarbamoyl)-3-methylidenecyclopentyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-1-methoxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is C=C1CCC(NC(=O)[C@@H]2C[C@@H](Oc3cc(-c4nc(C(C)C)cs4)nc4c(C)c(OC)ccc34)CN2C(OC)[C@@H](Nc2cc(F)cc(C(F)(F)F)c2)C(C)(C)C)(C(=O)NS(=O)(=O)N(C)C)C1.

What is the InChIKey of (2S,4R)-N-[1-(dimethylsulfamoylcarbamoyl)-3-methylidenecyclopentyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-1-methoxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The InChIKey is ZNKXLQSQPAWAPQ-LRYVZRDVSA-N. The full InChI is InChI=1S/C45H57F4N7O7S2/c1-24(2)33-23-64-40(52-33)32-20-36(31-12-13-35(61-10)26(4)37(31)51-32)63-30-19-34(39(57)53-44(15-14-25(3)21-44)42(58)54-65(59,60)55(8)9)56(22-30)41(62-11)38(43(5,6)7)50-29-17-27(45(47,48)49)16-28(46)18-29/h12-13,16-18,20,23-24,30,34,38,41,50H,3,14-15,19,21-22H2,1-2,4-11H3,(H,53,57)(H,54,58)/t30-,34+,38-,41?,44?/m1/s1.

What are the key properties of (2S,4R)-N-[1-(dimethylsulfamoylcarbamoyl)-3-methylidenecyclopentyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-1-methoxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

(2S,4R)-N-[1-(dimethylsulfamoylcarbamoyl)-3-methylidenecyclopentyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-1-methoxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 948.12 g/mol, XLogP of 7.80, 15 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[1-(dimethylsulfamoylcarbamoyl)-3-methylidenecyclopentyl]-1-[(2S)-2-[3-fluoro-5-(trifluoromethyl)anilino]-1-methoxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 143977873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).