1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C26H29F5N8O3 — CID 118622393

About 1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118622393) has the molecular formula C26H29F5N8O3 and a molecular weight of 596.56 g/mol. Its IUPAC name is 1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• PubChem CID: 118622393
• Molecular Formula: C26H29F5N8O3
• Molecular Weight: 596.56 g/mol
• Exact Mass: 596.23
• IUPAC Name: 1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• SMILES: O=C(CN1CCCCC1)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)c(=O)c1F
• InChI: InChI=1S/C26H29F5N8O3/c27-18(5-10-38-11-6-20(23(28)25(38)42)34-22(40)16-37-8-2-1-3-9-37)14-39-15-21(35-36-39)24(41)33-13-19-12-17(4-7-32-19)26(29,30)31/h4,6-7,11-12,15,18H,1-3,5,8-10,13-14,16H2,(H,33,41)(H,34,40)
• InChIKey: GUVTVJRASPXLPC-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 127.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.56
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118622393) is 1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is O=C(CN1CCCCC1)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)c(=O)c1F.

What is the InChIKey of 1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The InChIKey is GUVTVJRASPXLPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F5N8O3/c27-18(5-10-38-11-6-20(23(28)25(38)42)34-22(40)16-37-8-2-1-3-9-37)14-39-15-21(35-36-39)24(41)33-13-19-12-17(4-7-32-19)26(29,30)31/h4,6-7,11-12,15,18H,1-3,5,8-10,13-14,16H2,(H,33,41)(H,34,40).

What are the key properties of 1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 596.56 g/mol, XLogP of 2.78, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-fluoro-4-[3-fluoro-2-oxo-4-[(2-piperidin-1-ylacetyl)amino]-1-pyridinyl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).