4-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide

C17H16F4N6O — CID 164621862

About 4-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide

4-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (PubChem CID 164621862) has the molecular formula C17H16F4N6O and a molecular weight of 396.35 g/mol. Its IUPAC name is 4-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 164621862
• Molecular Formula: C17H16F4N6O
• Molecular Weight: 396.35 g/mol
• Exact Mass: 396.13
• IUPAC Name: 4-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide
• SMILES: Cc1c(Cc2ccc(C(F)(F)F)nc2F)c[nH]c1C(=O)NC(C)c1ncn[nH]1
• InChI: InChI=1S/C17H16F4N6O/c1-8-11(5-10-3-4-12(17(19,20)21)26-14(10)18)6-22-13(8)16(28)25-9(2)15-23-7-24-27-15/h3-4,6-7,9,22H,5H2,1-2H3,(H,25,28)(H,23,24,27)
• InChIKey: VTEIODMPHHRAIL-UHFFFAOYSA-N
• XLogP: 3.08
• TPSA: 99.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.35
LogP ≤ 5	3.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 4-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide (CID 164621862) is 4-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is Cc1c(Cc2ccc(C(F)(F)F)nc2F)c[nH]c1C(=O)NC(C)c1ncn[nH]1.

What is the InChIKey of 4-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?

The InChIKey is VTEIODMPHHRAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F4N6O/c1-8-11(5-10-3-4-12(17(19,20)21)26-14(10)18)6-22-13(8)16(28)25-9(2)15-23-7-24-27-15/h3-4,6-7,9,22H,5H2,1-2H3,(H,25,28)(H,23,24,27).

What are the key properties of 4-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide?

4-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide has a molecular weight of 396.35 g/mol, XLogP of 3.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-fluoro-6-(trifluoromethyl)-3-pyridinyl]methyl]-3-methyl-N-[1-(1H-1,2,4-triazol-5-yl)ethyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 164621862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).