N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

C26H24F7N9O4 — CID 158288918

About N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide

N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 158288918) has the molecular formula C26H24F7N9O4 and a molecular weight of 659.52 g/mol. Its IUPAC name is N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
• PubChem CID: 158288918
• Molecular Formula: C26H24F7N9O4
• Molecular Weight: 659.52 g/mol
• Exact Mass: 659.18
• IUPAC Name: N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide
• SMILES: CC(F)(F)Oc1cccc(CNC(=O)c2cn(CCC(F)Cn3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)nn3)nn2)n1
• InChI: InChI=1S/C26H24F7N9O4/c1-25(29,30)46-22-4-2-3-17(36-22)11-35-24(44)20-13-41(39-37-20)8-7-16(27)12-42-14-21(38-40-42)23(43)34-10-15-9-18(5-6-19(15)28)45-26(31,32)33/h2-6,9,13-14,16H,7-8,10-12H2,1H3,(H,34,43)(H,35,44)
• InChIKey: NGBZXQXEVHPZSF-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 150.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.52
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide (CID 158288918) is N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is CC(F)(F)Oc1cccc(CNC(=O)c2cn(CCC(F)Cn3cc(C(=O)NCc4cc(OC(F)(F)F)ccc4F)nn3)nn2)n1.

What is the InChIKey of N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

The InChIKey is NGBZXQXEVHPZSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F7N9O4/c1-25(29,30)46-22-4-2-3-17(36-22)11-35-24(44)20-13-41(39-37-20)8-7-16(27)12-42-14-21(38-40-42)23(43)34-10-15-9-18(5-6-19(15)28)45-26(31,32)33/h2-6,9,13-14,16H,7-8,10-12H2,1H3,(H,34,43)(H,35,44).

What are the key properties of N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide?

N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 659.52 g/mol, XLogP of 3.58, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[6-(1,1-difluoroethoxy)-2-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-fluoro-5-(trifluoromethoxy)phenyl]methylcarbamoyl]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 158288918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).