1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C24H23F4N9O3 — CID 118640281

IUPAC1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccn1)Nc1cn(CC(F)CCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C24H23F4N9O3/c25-17(13-37-15-21(33-35-37)31-22(38)11-18-5-1-2-8-29-18)7-9-36-14-20(32-34-36)23(39)30-12-16-4-3-6-19(10-16)40-24(26,27)28/h1-6,8,10,14-15,17H,7,9,11-13H2,(H,30,39)(H,31,38)
InChIKeyAUSSBTVLYVBSOF-UHFFFAOYSA-N
MW561.50 g/mol
LogP2.70
Rot. Bonds12

About 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118640281) has the molecular formula C24H23F4N9O3 and a molecular weight of 561.50 g/mol. Its IUPAC name is 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID118640281
Molecular FormulaC24H23F4N9O3
Molecular Weight561.50 g/mol
Exact Mass561.19
IUPAC Name1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccn1)Nc1cn(CC(F)CCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1
InChIInChI=1S/C24H23F4N9O3/c25-17(13-37-15-21(33-35-37)31-22(38)11-18-5-1-2-8-29-18)7-9-36-14-20(32-34-36)23(39)30-12-16-4-3-6-19(10-16)40-24(26,27)28/h1-6,8,10,14-15,17H,7,9,11-13H2,(H,30,39)(H,31,38)
InChIKeyAUSSBTVLYVBSOF-UHFFFAOYSA-N
XLogP2.70
TPSA141.74 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118640281) is 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(Cc1ccccn1)Nc1cn(CC(F)CCn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)nn1.
What is the InChIKey of 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is AUSSBTVLYVBSOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F4N9O3/c25-17(13-37-15-21(33-35-37)31-22(38)11-18-5-1-2-8-29-18)7-9-36-14-20(32-34-36)23(39)30-12-16-4-3-6-19(10-16)40-24(26,27)28/h1-6,8,10,14-15,17H,7,9,11-13H2,(H,30,39)(H,31,38).
What are the key properties of 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 561.50 g/mol, XLogP of 2.70, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-4-[4-[(2-pyridin-2-ylacetyl)amino]triazol-1-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).