(2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[[7-methoxy-3,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carboxamide

C46H58F4N6O7S2 — CID 162590358

About (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[[7-methoxy-3,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carboxamide

(2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[[7-methoxy-3,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carboxamide (PubChem CID 162590358) has the molecular formula C46H58F4N6O7S2 and a molecular weight of 947.13 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[[7-methoxy-3,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[[7-methoxy-3,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carboxamide
• PubChem CID: 162590358
• Molecular Formula: C46H58F4N6O7S2
• Molecular Weight: 947.13 g/mol
• Exact Mass: 946.37
• IUPAC Name: (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[[7-methoxy-3,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carboxamide
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC2c3ccc(OC)c(C)c3N=C(c3nc(C(C)C)cs3)C2C)CN1C(=O)[C@@H](Nc1ccc(F)c(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C46H58F4N6O7S2/c1-11-26-20-45(26,42(59)55-65(60,61)44(9)16-17-44)54-39(57)33-19-28(21-56(33)41(58)38(43(6,7)8)51-27-12-14-31(47)30(18-27)46(48,49)50)63-37-25(5)36(40-52-32(22-64-40)23(2)3)53-35-24(4)34(62-10)15-13-29(35)37/h12-15,18,22-23,25-26,28,33,37-38,51H,11,16-17,19-21H2,1-10H3,(H,54,57)(H,55,59)/t25?,26-,28-,33+,37?,38-,45-/m1/s1
• InChIKey: PAHHLLVAKRNFFX-XMRQXLLISA-N
• XLogP: 8.35
• TPSA: 168.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	947.13
LogP ≤ 5	8.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[[7-methoxy-3,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[[7-methoxy-3,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carboxamide (CID 162590358) is (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[[7-methoxy-3,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[[7-methoxy-3,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[[7-methoxy-3,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1C[C@@H](OC2c3ccc(OC)c(C)c3N=C(c3nc(C(C)C)cs3)C2C)CN1C(=O)[C@@H](Nc1ccc(F)c(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[[7-methoxy-3,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carboxamide?

The InChIKey is PAHHLLVAKRNFFX-XMRQXLLISA-N. The full InChI is InChI=1S/C46H58F4N6O7S2/c1-11-26-20-45(26,42(59)55-65(60,61)44(9)16-17-44)54-39(57)33-19-28(21-56(33)41(58)38(43(6,7)8)51-27-12-14-31(47)30(18-27)46(48,49)50)63-37-25(5)36(40-52-32(22-64-40)23(2)3)53-35-24(4)34(62-10)15-13-29(35)37/h12-15,18,22-23,25-26,28,33,37-38,51H,11,16-17,19-21H2,1-10H3,(H,54,57)(H,55,59)/t25?,26-,28-,33+,37?,38-,45-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[[7-methoxy-3,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carboxamide?

(2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[[7-methoxy-3,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carboxamide has a molecular weight of 947.13 g/mol, XLogP of 8.35, 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)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[4-fluoro-3-(trifluoromethyl)anilino]-3,3-dimethylbutanoyl]-4-[[7-methoxy-3,8-dimethyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)-3,4-dihydroquinolin-4-yl]oxy]pyrrolidine-2-carboxamide is sourced from PubChem (CID 162590358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).