(2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[3-fluoro-5-(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

C45H54F4N6O7S2 — CID 46188389

About (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[3-fluoro-5-(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)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[3-fluoro-5-(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 46188389) has the molecular formula C45H54F4N6O7S2 and a molecular weight of 931.09 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[3-fluoro-5-(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)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[3-fluoro-5-(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: 46188389
• Molecular Formula: C45H54F4N6O7S2
• Molecular Weight: 931.09 g/mol
• Exact Mass: 930.34
• IUPAC Name: (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[3-fluoro-5-(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](Nc1cc(F)cc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C45H54F4N6O7S2/c1-10-25-20-44(25,41(58)54-64(59,60)43(8)13-14-43)53-38(56)33-18-29(21-55(33)40(57)37(42(5,6)7)50-28-16-26(45(47,48)49)15-27(46)17-28)62-35-19-31(39-52-32(22-63-39)23(2)3)51-36-24(4)34(61-9)12-11-30(35)36/h11-12,15-17,19,22-23,25,29,33,37,50H,10,13-14,18,20-21H2,1-9H3,(H,53,56)(H,54,58)/t25-,29-,33+,37-,44-/m1/s1
• InChIKey: JLMBLUDVTFBVTD-HQYAHLBNSA-N
• XLogP: 8.12
• TPSA: 168.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.09
LogP ≤ 5	8.12
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-[3-fluoro-5-(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)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[3-fluoro-5-(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 46188389) is (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[3-fluoro-5-(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)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[3-fluoro-5-(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)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[3-fluoro-5-(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](Nc1cc(F)cc(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-[3-fluoro-5-(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 JLMBLUDVTFBVTD-HQYAHLBNSA-N. The full InChI is InChI=1S/C45H54F4N6O7S2/c1-10-25-20-44(25,41(58)54-64(59,60)43(8)13-14-43)53-38(56)33-18-29(21-55(33)40(57)37(42(5,6)7)50-28-16-26(45(47,48)49)15-27(46)17-28)62-35-19-31(39-52-32(22-63-39)23(2)3)51-36-24(4)34(61-9)12-11-30(35)36/h11-12,15-17,19,22-23,25,29,33,37,50H,10,13-14,18,20-21H2,1-9H3,(H,53,56)(H,54,58)/t25-,29-,33+,37-,44-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[3-fluoro-5-(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)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-1-[(2S)-2-[3-fluoro-5-(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 931.09 g/mol, XLogP of 8.12, 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-[3-fluoro-5-(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 46188389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).