methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate

C25H27F4N3O5 — CID 118008060

About methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate

methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate (PubChem CID 118008060) has the molecular formula C25H27F4N3O5 and a molecular weight of 525.50 g/mol. Its IUPAC name is methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
• PubChem CID: 118008060
• Molecular Formula: C25H27F4N3O5
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.19
• IUPAC Name: methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate
• SMILES: COC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)cc1CN(C=O)C1CC(F)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27F4N3O5/c1-24(2,3)37-23(35)32-13-18(26)10-21(32)31(14-33)12-16-9-20(30-11-19(16)22(34)36-4)15-5-7-17(8-6-15)25(27,28)29/h5-9,11,14,18,21H,10,12-13H2,1-4H3
• InChIKey: FBTZDTLPBUWGAF-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 89.04 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?

The IUPAC name of methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate (CID 118008060) is methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate.

What is the SMILES notation for methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?

The canonical SMILES for methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate is COC(=O)c1cnc(-c2ccc(C(F)(F)F)cc2)cc1CN(C=O)C1CC(F)CN1C(=O)OC(C)(C)C.

What is the InChIKey of methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?

The InChIKey is FBTZDTLPBUWGAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F4N3O5/c1-24(2,3)37-23(35)32-13-18(26)10-21(32)31(14-33)12-16-9-20(30-11-19(16)22(34)36-4)15-5-7-17(8-6-15)25(27,28)29/h5-9,11,14,18,21H,10,12-13H2,1-4H3.

What are the key properties of methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate?

methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate has a molecular weight of 525.50 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-formylamino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 118008060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).