N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide

C21H16F6N4O3 — CID 134473932

IUPACN-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(Nc1c(F)cccc1F)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1OCC(F)(F)F
InChIInChI=1S/C21H16F6N4O3/c22-12-4-3-5-13(23)18(12)28-19(32)11-8-14(24)15(9-16(11)34-10-21(25,26)27)31-20(33)30-7-2-1-6-17(30)29-31/h3-5,8-9H,1-2,6-7,10H2,(H,28,32)
InChIKeyQETUXWVPINWBQA-UHFFFAOYSA-N
MW486.37 g/mol
LogP3.98
Rot. Bonds5

About N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide

N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide (PubChem CID 134473932) has the molecular formula C21H16F6N4O3 and a molecular weight of 486.37 g/mol. Its IUPAC name is N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide.

Molecular Properties

Compound NameN-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide
PubChem CID134473932
Molecular FormulaC21H16F6N4O3
Molecular Weight486.37 g/mol
Exact Mass486.11
IUPAC NameN-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide
SMILESO=C(Nc1c(F)cccc1F)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1OCC(F)(F)F
InChIInChI=1S/C21H16F6N4O3/c22-12-4-3-5-13(23)18(12)28-19(32)11-8-14(24)15(9-16(11)34-10-21(25,26)27)31-20(33)30-7-2-1-6-17(30)29-31/h3-5,8-9H,1-2,6-7,10H2,(H,28,32)
InChIKeyQETUXWVPINWBQA-UHFFFAOYSA-N
XLogP3.98
TPSA78.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.37
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide with MolForge

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Related Compounds

N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134473929
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134473931
N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide
CID 142335892
N-(2,6-difluorophenyl)-4-(3,4-dimethyl-5-oxo-1,2,4-triazol-1-yl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470197
N-(2,6-difluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470286
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-pentan-2-yloxybenzamide
CID 134474277
tert-butyl N-[2-[2-[(2-chloro-6-fluorophenyl)carbamoyl]-4-fluoro-5-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)phenoxy]propyl]carbamate
CID 134474181
4-(3,4-diethyl-5-oxo-1,2,4-triazol-1-yl)-N-(2,6-difluorophenyl)-5-fluoro-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470397
5-fluoro-N-(2-fluoro-6-methylphenyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(1S)-1-phenylethoxy]benzamide
CID 134474423
N-(2-chloro-6-fluorophenyl)-5-fluoro-4-[3-(hydroxymethyl)-4-methyl-5-oxo-1,2,4-triazol-1-yl]-2-(2,2,2-trifluoroethoxy)benzamide
CID 134470393
5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-[2-(trifluoromethyl)phenyl]-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134474495
N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-6,8-dihydro-5H-[1,2,4]triazolo[3,4-c][1,4]oxazin-2-yl)-2-(1,1,1-trifluoropropan-2-yloxy)benzamide
CID 134474142

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide?
The IUPAC name of N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide (CID 134473932) is N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide.
What is the SMILES notation for N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide?
The canonical SMILES for N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide is O=C(Nc1c(F)cccc1F)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1OCC(F)(F)F.
What is the InChIKey of N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide?
The InChIKey is QETUXWVPINWBQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F6N4O3/c22-12-4-3-5-13(23)18(12)28-19(32)11-8-14(24)15(9-16(11)34-10-21(25,26)27)31-20(33)30-7-2-1-6-17(30)29-31/h3-5,8-9H,1-2,6-7,10H2,(H,28,32).
What are the key properties of N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide?
N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide has a molecular weight of 486.37 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,6-difluorophenyl)-5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-(2,2,2-trifluoroethoxy)benzamide is sourced from PubChem (CID 134473932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).