N-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

C18H22F2N4O2 — CID 146072135

IUPACN-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCc1ccc(C)c(Cn2nc3n(c2=O)CCCC3C(=O)NCC(F)F)c1
InChIInChI=1S/C18H22F2N4O2/c1-11-5-6-12(2)13(8-11)10-24-18(26)23-7-3-4-14(16(23)22-24)17(25)21-9-15(19)20/h5-6,8,14-15H,3-4,7,9-10H2,1-2H3,(H,21,25)
InChIKeyLXLWIMAEXRLJPT-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.97
Rot. Bonds5

About N-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide

N-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (PubChem CID 146072135) has the molecular formula C18H22F2N4O2 and a molecular weight of 364.40 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
PubChem CID146072135
Molecular FormulaC18H22F2N4O2
Molecular Weight364.40 g/mol
Exact Mass364.17
IUPAC NameN-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
SMILESCc1ccc(C)c(Cn2nc3n(c2=O)CCCC3C(=O)NCC(F)F)c1
InChIInChI=1S/C18H22F2N4O2/c1-11-5-6-12(2)13(8-11)10-24-18(26)23-7-3-4-14(16(23)22-24)17(25)21-9-15(19)20/h5-6,8,14-15H,3-4,7,9-10H2,1-2H3,(H,21,25)
InChIKeyLXLWIMAEXRLJPT-UHFFFAOYSA-N
XLogP1.97
TPSA68.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 146073569
2-[(2,5-dimethylphenyl)methyl]-N-[3-(4-methylpiperazin-1-yl)propyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 146072139
2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-(3-phenylpropyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 146070920
2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-pyridin-4-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 146072114
2-[(2,5-dimethylphenyl)methyl]-3-oxo-N-(pyrazin-2-ylmethyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 146072133
2-[(2-chloro-4-fluorophenyl)methyl]-N-[2-(4-methylpiperazin-1-yl)ethyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 146073590
2-[(2-chloro-4-fluorophenyl)methyl]-N-(2,4-difluorophenyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 146072230
2-[(2-chloro-6-fluorophenyl)methyl]-N-(3-methoxypropyl)-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide
CID 146072202
1-[(2,5-dimethylphenyl)methyl]-3-propan-2-ylpyrazole-5-carboxylic acid
CID 82306371
N-[[7-[(2,5-dimethylphenyl)methyl]-5,6,8,9-tetrahydro-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]methyl]-5-oxopyrrolidine-2-carboxamide
CID 126465469
2-[(2-chloro-6-fluorophenyl)methyl]-8-(4-ethylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-one
CID 146072201
2-[7-[(2,5-dimethylphenyl)methyl]-3,8-dioxo-5,6-dihydro-[1,2,4]triazolo[4,3-a]pyrazin-2-yl]-N-[(4-fluorophenyl)methyl]acetamide
CID 166604036

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The IUPAC name of N-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide (CID 146072135) is N-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide.
What is the SMILES notation for N-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The canonical SMILES for N-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is Cc1ccc(C)c(Cn2nc3n(c2=O)CCCC3C(=O)NCC(F)F)c1.
What is the InChIKey of N-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
The InChIKey is LXLWIMAEXRLJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2N4O2/c1-11-5-6-12(2)13(8-11)10-24-18(26)23-7-3-4-14(16(23)22-24)17(25)21-9-15(19)20/h5-6,8,14-15H,3-4,7,9-10H2,1-2H3,(H,21,25).
What are the key properties of N-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide?
N-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide has a molecular weight of 364.40 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-2-[(2,5-dimethylphenyl)methyl]-3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridine-8-carboxamide is sourced from PubChem (CID 146072135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).