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

C26H24F7N9O3 — CID 118640379

IUPACN-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESCC(F)(F)c1ccc(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1
InChIInChI=1S/C26H24F7N9O3/c1-25(29,30)21-5-2-15(10-34-21)11-35-24(44)20-13-41(39-37-20)7-6-17(27)12-42-14-22(38-40-42)36-23(43)9-16-8-18(3-4-19(16)28)45-26(31,32)33/h2-5,8,10,13-14,17H,6-7,9,11-12H2,1H3,(H,35,44)(H,36,43)
InChIKeyVWYUWLSFAWVNRB-UHFFFAOYSA-N
MW643.52 g/mol
LogP3.95
Rot. Bonds13

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

N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 118640379) has the molecular formula C26H24F7N9O3 and a molecular weight of 643.52 g/mol. Its IUPAC name is N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

Compound NameN-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
PubChem CID118640379
Molecular FormulaC26H24F7N9O3
Molecular Weight643.52 g/mol
Exact Mass643.19
IUPAC NameN-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
SMILESCC(F)(F)c1ccc(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1
InChIInChI=1S/C26H24F7N9O3/c1-25(29,30)21-5-2-15(10-34-21)11-35-24(44)20-13-41(39-37-20)7-6-17(27)12-42-14-22(38-40-42)36-23(43)9-16-8-18(3-4-19(16)28)45-26(31,32)33/h2-5,8,10,13-14,17H,6-7,9,11-12H2,1H3,(H,35,44)(H,36,43)
InChIKeyVWYUWLSFAWVNRB-UHFFFAOYSA-N
XLogP3.95
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500643.52
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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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-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The IUPAC name of N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (CID 118640379) is N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]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-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The canonical SMILES for N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is CC(F)(F)c1ccc(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)Cc4cc(OC(F)(F)F)ccc4F)nn3)nn2)cn1.
What is the InChIKey of N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?
The InChIKey is VWYUWLSFAWVNRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F7N9O3/c1-25(29,30)21-5-2-15(10-34-21)11-35-24(44)20-13-41(39-37-20)7-6-17(27)12-42-14-22(38-40-42)36-23(43)9-16-8-18(3-4-19(16)28)45-26(31,32)33/h2-5,8,10,13-14,17H,6-7,9,11-12H2,1H3,(H,35,44)(H,36,43).
What are the key properties of N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?
N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 643.52 g/mol, XLogP of 3.95, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(1,1-difluoroethyl)-3-pyridinyl]methyl]-1-[3-fluoro-4-[4-[[2-[2-fluoro-5-(trifluoromethoxy)phenyl]acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 118640379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).