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N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide

C17H19F3N8O — CID 154982629

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide
SMILESCC(F)(F)c1ccc(CNC(=O)c2cn(CCC(F)Cn3ccnn3)nn2)cn1
InChIInChI=1S/C17H19F3N8O/c1-17(19,20)15-3-2-12(8-21-15)9-22-16(29)14-11-27(26-24-14)6-4-13(18)10-28-7-5-23-25-28/h2-3,5,7-8,11,13H,4,6,9-10H2,1H3,(H,22,29)
InChIKeyOFYSCUOMPFDFHN-UHFFFAOYSA-N
MW408.39 g/mol
LogP1.73
Rot. Bonds9

About N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide

N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide (PubChem CID 154982629) has the molecular formula C17H19F3N8O and a molecular weight of 408.39 g/mol. Its IUPAC name is N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide
PubChem CID154982629
Molecular FormulaC17H19F3N8O
Molecular Weight408.39 g/mol
Exact Mass408.16
IUPAC NameN-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide
SMILESCC(F)(F)c1ccc(CNC(=O)c2cn(CCC(F)Cn3ccnn3)nn2)cn1
InChIInChI=1S/C17H19F3N8O/c1-17(19,20)15-3-2-12(8-21-15)9-22-16(29)14-11-27(26-24-14)6-4-13(18)10-28-7-5-23-25-28/h2-3,5,7-8,11,13H,4,6,9-10H2,1H3,(H,22,29)
InChIKeyOFYSCUOMPFDFHN-UHFFFAOYSA-N
XLogP1.73
TPSA103.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.39
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide?
The IUPAC name of N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide (CID 154982629) is N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide.
What is the SMILES notation for N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide?
The canonical SMILES for N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide is CC(F)(F)c1ccc(CNC(=O)c2cn(CCC(F)Cn3ccnn3)nn2)cn1.
What is the InChIKey of N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide?
The InChIKey is OFYSCUOMPFDFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F3N8O/c1-17(19,20)15-3-2-12(8-21-15)9-22-16(29)14-11-27(26-24-14)6-4-13(18)10-28-7-5-23-25-28/h2-3,5,7-8,11,13H,4,6,9-10H2,1H3,(H,22,29).
What are the key properties of N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide?
N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide has a molecular weight of 408.39 g/mol, XLogP of 1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-(triazol-1-yl)butyl]triazole-4-carboxamide is sourced from PubChem (CID 154982629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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