(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

C45H57F3N6O7S2 — CID 89071303

About (2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide

(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (PubChem CID 89071303) has the molecular formula C45H57F3N6O7S2 and a molecular weight of 915.11 g/mol. Its IUPAC name is (2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• PubChem CID: 89071303
• Molecular Formula: C45H57F3N6O7S2
• Molecular Weight: 915.11 g/mol
• Exact Mass: 914.37
• IUPAC Name: (2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide
• SMILES: CC[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(C3=NC(C(C)C)CS3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1
• InChI: InChI=1S/C45H57F3N6O7S2/c1-10-26-21-44(26,41(57)53-63(58,59)43(8)16-17-43)52-38(55)33-19-29(22-54(33)40(56)37(42(5,6)7)49-28-13-11-12-27(18-28)45(46,47)48)61-35-20-31(39-51-32(23-62-39)24(2)3)50-36-25(4)34(60-9)15-14-30(35)36/h11-15,18,20,24,26,29,32-33,37,49H,10,16-17,19,21-23H2,1-9H3,(H,52,55)(H,53,57)/t26-,29?,32?,33+,37-,44-/m1/s1
• InChIKey: GANFKPLXYIFJIO-XXNLNJKVSA-N
• XLogP: 7.25
• TPSA: 168.39 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	915.11
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide (CID 89071303) is (2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is CC[C@@H]1C[C@]1(NC(=O)[C@@H]1CC(Oc2cc(C3=NC(C(C)C)CS3)nc3c(C)c(OC)ccc23)CN1C(=O)[C@@H](Nc1cccc(C(F)(F)F)c1)C(C)(C)C)C(=O)NS(=O)(=O)C1(C)CC1.

What is the InChIKey of (2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

The InChIKey is GANFKPLXYIFJIO-XXNLNJKVSA-N. The full InChI is InChI=1S/C45H57F3N6O7S2/c1-10-26-21-44(26,41(57)53-63(58,59)43(8)16-17-43)52-38(55)33-19-29(22-54(33)40(56)37(42(5,6)7)49-28-13-11-12-27(18-28)45(46,47)48)61-35-20-31(39-51-32(23-62-39)24(2)3)50-36-25(4)34(60-9)15-14-30(35)36/h11-15,18,20,24,26,29,32-33,37,49H,10,16-17,19,21-23H2,1-9H3,(H,52,55)(H,53,57)/t26-,29?,32?,33+,37-,44-/m1/s1.

What are the key properties of (2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide?

(2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide has a molecular weight of 915.11 g/mol, XLogP of 7.25, 14 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(2S)-3,3-dimethyl-2-[3-(trifluoromethyl)anilino]butanoyl]-N-[(1R,2R)-2-ethyl-1-[(1-methylcyclopropyl)sulfonylcarbamoyl]cyclopropyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-4,5-dihydro-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carboxamide is sourced from PubChem (CID 89071303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).