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

C43H53F4N7O7S2 — CID 46188561

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

(2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 46188561) has the molecular formula C43H53F4N7O7S2 and a molecular weight of 920.06 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-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-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• PubChem CID: 46188561
• Molecular Formula: C43H53F4N7O7S2
• Molecular Weight: 920.06 g/mol
• Exact Mass: 919.34
• IUPAC Name: (2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1ccc(F)c(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)N(C)C
• InChI: InChI=1S/C43H53F4N7O7S2/c1-11-24-19-42(24,40(57)52-63(58,59)53(8)9)51-37(55)32-17-26(20-54(32)39(56)36(41(5,6)7)48-25-12-14-29(44)28(16-25)43(45,46)47)61-34-18-30(38-50-31(21-62-38)22(2)3)49-35-23(4)33(60-10)15-13-27(34)35/h12-16,18,21-22,24,26,32,36,48H,11,17,19-20H2,1-10H3,(H,51,55)(H,52,57)/t24-,26-,32+,36-,42-/m1/s1
• InChIKey: STUSWBQJLATHSM-CNMQDSKJSA-N
• XLogP: 7.04
• TPSA: 172.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	920.06
LogP ≤ 5	7.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-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-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 46188561) is (2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-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-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-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-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1ccc(F)c(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)N(C)C.

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

The InChIKey is STUSWBQJLATHSM-CNMQDSKJSA-N. The full InChI is InChI=1S/C43H53F4N7O7S2/c1-11-24-19-42(24,40(57)52-63(58,59)53(8)9)51-37(55)32-17-26(20-54(32)39(56)36(41(5,6)7)48-25-12-14-29(44)28(16-25)43(45,46)47)61-34-18-30(38-50-31(21-62-38)22(2)3)49-35-23(4)33(60-10)15-13-27(34)35/h12-16,18,21-22,24,26,32,36,48H,11,17,19-20H2,1-10H3,(H,51,55)(H,52,57)/t24-,26-,32+,36-,42-/m1/s1.

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

(2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-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 920.06 g/mol, XLogP of 7.04, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[(1R,2R)-1-(dimethylsulfamoylcarbamoyl)-2-ethylcyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-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 46188561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).