methyl 2-ethyl-1-[[1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

C42H51F4N5O6S — CID 91530240

About methyl 2-ethyl-1-[[1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate

methyl 2-ethyl-1-[[1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (PubChem CID 91530240) has the molecular formula C42H51F4N5O6S and a molecular weight of 829.96 g/mol. Its IUPAC name is methyl 2-ethyl-1-[[1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

Molecular Properties

• Compound Name: methyl 2-ethyl-1-[[1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• PubChem CID: 91530240
• Molecular Formula: C42H51F4N5O6S
• Molecular Weight: 829.96 g/mol
• Exact Mass: 829.35
• IUPAC Name: methyl 2-ethyl-1-[[1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate
• SMILES: CCC1CC1(NC(=O)C1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(O)C(Nc1cc(F)cc(C(F)(F)F)c1)C(C)(C)C)C(=O)OC
• InChI: InChI=1S/C42H51F4N5O6S/c1-10-23-18-41(23,39(54)56-9)50-36(52)31-16-27(19-51(31)38(53)35(40(5,6)7)47-26-14-24(42(44,45)46)13-25(43)15-26)57-33-17-29(37-49-30(20-58-37)21(2)3)48-34-22(4)32(55-8)12-11-28(33)34/h11-15,17,20-21,23,27,31,35,38,47,53H,10,16,18-19H2,1-9H3,(H,50,52)
• InChIKey: ZZNHOHFSYNJUCZ-UHFFFAOYSA-N
• XLogP: 8.08
• TPSA: 135.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	829.96
LogP ≤ 5	8.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 2-ethyl-1-[[1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The IUPAC name of methyl 2-ethyl-1-[[1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate (CID 91530240) is methyl 2-ethyl-1-[[1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate.

What is the SMILES notation for methyl 2-ethyl-1-[[1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The canonical SMILES for methyl 2-ethyl-1-[[1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is CCC1CC1(NC(=O)C1CC(Oc2cc(-c3nc(C(C)C)cs3)nc3c(C)c(OC)ccc23)CN1C(O)C(Nc1cc(F)cc(C(F)(F)F)c1)C(C)(C)C)C(=O)OC.

What is the InChIKey of methyl 2-ethyl-1-[[1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

The InChIKey is ZZNHOHFSYNJUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H51F4N5O6S/c1-10-23-18-41(23,39(54)56-9)50-36(52)31-16-27(19-51(31)38(53)35(40(5,6)7)47-26-14-24(42(44,45)46)13-25(43)15-26)57-33-17-29(37-49-30(20-58-37)21(2)3)48-34-22(4)32(55-8)12-11-28(33)34/h11-15,17,20-21,23,27,31,35,38,47,53H,10,16,18-19H2,1-9H3,(H,50,52).

What are the key properties of methyl 2-ethyl-1-[[1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate?

methyl 2-ethyl-1-[[1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate has a molecular weight of 829.96 g/mol, XLogP of 8.08, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-ethyl-1-[[1-[2-[3-fluoro-5-(trifluoromethyl)anilino]-1-hydroxy-3,3-dimethylbutyl]-4-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)quinolin-4-yl]oxypyrrolidine-2-carbonyl]amino]cyclopropane-1-carboxylate is sourced from PubChem (CID 91530240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).