(2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-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

C44H52F4N6O7S2 — CID 46188739

About (2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-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-(cyclopropylsulfonylcarbamoyl)-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 46188739) has the molecular formula C44H52F4N6O7S2 and a molecular weight of 917.06 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-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-(cyclopropylsulfonylcarbamoyl)-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: 46188739
• Molecular Formula: C44H52F4N6O7S2
• Molecular Weight: 917.06 g/mol
• Exact Mass: 916.33
• IUPAC Name: (2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-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)C1CC1
• InChI: InChI=1S/C44H52F4N6O7S2/c1-9-24-19-43(24,41(57)53-63(58,59)27-11-12-27)52-38(55)33-17-26(20-54(33)40(56)37(42(5,6)7)49-25-10-14-30(45)29(16-25)44(46,47)48)61-35-18-31(39-51-32(21-62-39)22(2)3)50-36-23(4)34(60-8)15-13-28(35)36/h10,13-16,18,21-22,24,26-27,33,37,49H,9,11-12,17,19-20H2,1-8H3,(H,52,55)(H,53,57)/t24-,26-,33+,37-,43-/m1/s1
• InChIKey: CWHVBEFVRRFSIY-HOLZFYKWSA-N
• XLogP: 7.73
• TPSA: 168.92 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	917.06
LogP ≤ 5	7.73
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-(cyclopropylsulfonylcarbamoyl)-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-(cyclopropylsulfonylcarbamoyl)-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 46188739) is (2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-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-(cyclopropylsulfonylcarbamoyl)-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-(cyclopropylsulfonylcarbamoyl)-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)C1CC1.

What is the InChIKey of (2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-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 CWHVBEFVRRFSIY-HOLZFYKWSA-N. The full InChI is InChI=1S/C44H52F4N6O7S2/c1-9-24-19-43(24,41(57)53-63(58,59)27-11-12-27)52-38(55)33-17-26(20-54(33)40(56)37(42(5,6)7)49-25-10-14-30(45)29(16-25)44(46,47)48)61-35-18-31(39-51-32(21-62-39)22(2)3)50-36-23(4)34(60-8)15-13-28(35)36/h10,13-16,18,21-22,24,26-27,33,37,49H,9,11-12,17,19-20H2,1-8H3,(H,52,55)(H,53,57)/t24-,26-,33+,37-,43-/m1/s1.

What are the key properties of (2S,4R)-N-[(1R,2R)-1-(cyclopropylsulfonylcarbamoyl)-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-(cyclopropylsulfonylcarbamoyl)-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 917.06 g/mol, XLogP of 7.73, 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-(cyclopropylsulfonylcarbamoyl)-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 46188739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).