(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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

C134H159F11N18O21S6 — CID 159295303

IUPAC(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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
SMILESC=C[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.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.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(C(F)(F)F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C45H54F4N6O7S2.C45H55F3N6O7S2.C44H50F4N6O7S2/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;1-10-26-21-44(26,41(57)53-63(58,59)43(8)17-18-43)52-38(55)33-19-29(22-54(33)40(56)37(42(5,6)7)49-28-13-11-27(12-14-28)45(46,47)48)61-35-20-31(39-51-32(23-62-39)24(2)3)50-36-25(4)34(60-9)16-15-30(35)36;1-9-24-19-43(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/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);11-16,20,23-24,26,29,33,37,49H,10,17-19,21-22H2,1-9H3,(H,52,55)(H,53,57);9-10,13-16,18,21-22,24,26-27,33,37,49H,1,11-12,17,19-20H2,2-8H3,(H,52,55)(H,53,57)/t25-,29-,33+,37-,44-;26-,29-,33+,37-,44-;24-,26-,33+,37-,43-/m111/s1
InChIKeyLAQGJVMMGXDMML-APSSAKFFSA-N
MW2759.23 g/mol
LogP23.59
Rot. Bonds42

About (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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

(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 159295303) has the molecular formula C134H159F11N18O21S6 and a molecular weight of 2759.23 g/mol. Its IUPAC name is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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.

Molecular Properties

Compound Name(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 CID159295303
Molecular FormulaC134H159F11N18O21S6
Molecular Weight2759.23 g/mol
Exact Mass2757.01
IUPAC Name(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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
SMILESC=C[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.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.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(C(F)(F)F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
InChIInChI=1S/C45H54F4N6O7S2.C45H55F3N6O7S2.C44H50F4N6O7S2/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;1-10-26-21-44(26,41(57)53-63(58,59)43(8)17-18-43)52-38(55)33-19-29(22-54(33)40(56)37(42(5,6)7)49-28-13-11-27(12-14-28)45(46,47)48)61-35-20-31(39-51-32(23-62-39)24(2)3)50-36-25(4)34(60-9)16-15-30(35)36;1-9-24-19-43(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/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);11-16,20,23-24,26,29,33,37,49H,10,17-19,21-22H2,1-9H3,(H,52,55)(H,53,57);9-10,13-16,18,21-22,24,26-27,33,37,49H,1,11-12,17,19-20H2,2-8H3,(H,52,55)(H,53,57)/t25-,29-,33+,37-,44-;26-,29-,33+,37-,44-;24-,26-,33+,37-,43-/m111/s1
InChIKeyLAQGJVMMGXDMML-APSSAKFFSA-N
XLogP23.59
TPSA506.76 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds42
Heavy Atoms190
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002759.23
LogP ≤ 523.59
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

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

Analyze (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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?
The IUPAC name of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 (CID 159295303) is (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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.
What is the SMILES notation for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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?
The canonical SMILES for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 is C=C[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.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.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(C(F)(F)F)cc1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.
What is the InChIKey of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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?
The InChIKey is LAQGJVMMGXDMML-APSSAKFFSA-N. The full InChI is InChI=1S/C45H54F4N6O7S2.C45H55F3N6O7S2.C44H50F4N6O7S2/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;1-10-26-21-44(26,41(57)53-63(58,59)43(8)17-18-43)52-38(55)33-19-29(22-54(33)40(56)37(42(5,6)7)49-28-13-11-27(12-14-28)45(46,47)48)61-35-20-31(39-51-32(23-62-39)24(2)3)50-36-25(4)34(60-9)16-15-30(35)36;1-9-24-19-43(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/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);11-16,20,23-24,26,29,33,37,49H,10,17-19,21-22H2,1-9H3,(H,52,55)(H,53,57);9-10,13-16,18,21-22,24,26-27,33,37,49H,1,11-12,17,19-20H2,2-8H3,(H,52,55)(H,53,57)/t25-,29-,33+,37-,44-;26-,29-,33+,37-,44-;24-,26-,33+,37-,43-/m111/s1.
What are the key properties of (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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?
(2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 2759.23 g/mol, XLogP of 23.59, 42 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[(1R,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]-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)-1-[(2S)-3,3-dimethyl-2-[4-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-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 is sourced from PubChem (CID 159295303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).