propyl 5-[5-fluoro-4-[[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate

C27H32F4N4O5 — CID 139564030

About propyl 5-[5-fluoro-4-[[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate

propyl 5-[5-fluoro-4-[[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate (PubChem CID 139564030) has the molecular formula C27H32F4N4O5 and a molecular weight of 568.57 g/mol. Its IUPAC name is propyl 5-[5-fluoro-4-[[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate.

Molecular Properties

• Compound Name: propyl 5-[5-fluoro-4-[[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate
• PubChem CID: 139564030
• Molecular Formula: C27H32F4N4O5
• Molecular Weight: 568.57 g/mol
• Exact Mass: 568.23
• IUPAC Name: propyl 5-[5-fluoro-4-[[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate
• SMILES: CCCOC(=O)c1cc(-c2cc(CNC(=O)C3CCC(C)N3C(=O)OC(C)(C)C)c(F)cn2)cnc1C(F)(F)F
• InChI: InChI=1S/C27H32F4N4O5/c1-6-9-39-24(37)18-10-17(13-33-22(18)27(29,30)31)20-11-16(19(28)14-32-20)12-34-23(36)21-8-7-15(2)35(21)25(38)40-26(3,4)5/h10-11,13-15,21H,6-9,12H2,1-5H3,(H,34,36)
• InChIKey: WZNMSKHZXWXAIM-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 110.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.57
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of propyl 5-[5-fluoro-4-[[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate?

The IUPAC name of propyl 5-[5-fluoro-4-[[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate (CID 139564030) is propyl 5-[5-fluoro-4-[[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate.

What is the SMILES notation for propyl 5-[5-fluoro-4-[[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate?

The canonical SMILES for propyl 5-[5-fluoro-4-[[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate is CCCOC(=O)c1cc(-c2cc(CNC(=O)C3CCC(C)N3C(=O)OC(C)(C)C)c(F)cn2)cnc1C(F)(F)F.

What is the InChIKey of propyl 5-[5-fluoro-4-[[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate?

The InChIKey is WZNMSKHZXWXAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F4N4O5/c1-6-9-39-24(37)18-10-17(13-33-22(18)27(29,30)31)20-11-16(19(28)14-32-20)12-34-23(36)21-8-7-15(2)35(21)25(38)40-26(3,4)5/h10-11,13-15,21H,6-9,12H2,1-5H3,(H,34,36).

What are the key properties of propyl 5-[5-fluoro-4-[[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate?

propyl 5-[5-fluoro-4-[[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate has a molecular weight of 568.57 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for propyl 5-[5-fluoro-4-[[[5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(trifluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 139564030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).