1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

C26H27F7N8O3 — CID 118622540

About 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide

1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (PubChem CID 118622540) has the molecular formula C26H27F7N8O3 and a molecular weight of 632.54 g/mol. Its IUPAC name is 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• PubChem CID: 118622540
• Molecular Formula: C26H27F7N8O3
• Molecular Weight: 632.54 g/mol
• Exact Mass: 632.21
• IUPAC Name: 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide
• SMILES: O=C(CN1CCC(F)(F)CC1)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)c(=O)c1F
• InChI: InChI=1S/C26H27F7N8O3/c27-17(13-41-14-20(37-38-41)23(43)35-12-18-11-16(1-6-34-18)26(31,32)33)2-7-40-8-3-19(22(28)24(40)44)36-21(42)15-39-9-4-25(29,30)5-10-39/h1,3,6,8,11,14,17H,2,4-5,7,9-10,12-13,15H2,(H,35,43)(H,36,42)
• InChIKey: NFYDYBNWYWEWBH-UHFFFAOYSA-N
• XLogP: 3.02
• TPSA: 127.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.54
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The IUPAC name of 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide (CID 118622540) is 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide.

What is the SMILES notation for 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The canonical SMILES for 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is O=C(CN1CCC(F)(F)CC1)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)c(=O)c1F.

What is the InChIKey of 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

The InChIKey is NFYDYBNWYWEWBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F7N8O3/c27-17(13-41-14-20(37-38-41)23(43)35-12-18-11-16(1-6-34-18)26(31,32)33)2-7-40-8-3-19(22(28)24(40)44)36-21(42)15-39-9-4-25(29,30)5-10-39/h1,3,6,8,11,14,17H,2,4-5,7,9-10,12-13,15H2,(H,35,43)(H,36,42).

What are the key properties of 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide?

1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide has a molecular weight of 632.54 g/mol, XLogP of 3.02, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-(4,4-difluoropiperidin-1-yl)acetyl]amino]-3-fluoro-2-oxo-1-pyridinyl]-2-fluorobutyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).