methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-methyl-3,4-dihydropyrrole-2-carboxylate

C32H30F7N3O3 — CID 76676411

About methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-methyl-3,4-dihydropyrrole-2-carboxylate

methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-methyl-3,4-dihydropyrrole-2-carboxylate (PubChem CID 76676411) has the molecular formula C32H30F7N3O3 and a molecular weight of 637.60 g/mol. Its IUPAC name is methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-methyl-3,4-dihydropyrrole-2-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-methyl-3,4-dihydropyrrole-2-carboxylate
• PubChem CID: 76676411
• Molecular Formula: C32H30F7N3O3
• Molecular Weight: 637.60 g/mol
• Exact Mass: 637.22
• IUPAC Name: methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-methyl-3,4-dihydropyrrole-2-carboxylate
• SMILES: COC(=O)C1(C)CCC(c2cc(-c3ccc(F)cc3C)c(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)=N1
• InChI: InChI=1S/C32H30F7N3O3/c1-17-11-21(33)7-8-22(17)23-15-25(24-9-10-30(4,41-24)28(44)45-6)40-16-26(23)42(5)27(43)29(2,3)18-12-19(31(34,35)36)14-20(13-18)32(37,38)39/h7-8,11-16H,9-10H2,1-6H3
• InChIKey: XXKUPBUUYYQSCN-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 71.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.60
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-methyl-3,4-dihydropyrrole-2-carboxylate?

The IUPAC name of methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-methyl-3,4-dihydropyrrole-2-carboxylate (CID 76676411) is methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-methyl-3,4-dihydropyrrole-2-carboxylate.

What is the SMILES notation for methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-methyl-3,4-dihydropyrrole-2-carboxylate?

The canonical SMILES for methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-methyl-3,4-dihydropyrrole-2-carboxylate is COC(=O)C1(C)CCC(c2cc(-c3ccc(F)cc3C)c(N(C)C(=O)C(C)(C)c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cn2)=N1.

What is the InChIKey of methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-methyl-3,4-dihydropyrrole-2-carboxylate?

The InChIKey is XXKUPBUUYYQSCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30F7N3O3/c1-17-11-21(33)7-8-22(17)23-15-25(24-9-10-30(4,41-24)28(44)45-6)40-16-26(23)42(5)27(43)29(2,3)18-12-19(31(34,35)36)14-20(13-18)32(37,38)39/h7-8,11-16H,9-10H2,1-6H3.

What are the key properties of methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-methyl-3,4-dihydropyrrole-2-carboxylate?

methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-methyl-3,4-dihydropyrrole-2-carboxylate has a molecular weight of 637.60 g/mol, XLogP of 7.69, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[5-[[2-[3,5-bis(trifluoromethyl)phenyl]-2-methylpropanoyl]-methylamino]-4-(4-fluoro-2-methylphenyl)-2-pyridinyl]-2-methyl-3,4-dihydropyrrole-2-carboxylate is sourced from PubChem (CID 76676411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).