2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

C22H17F2N5O4 — CID 53128369

IUPAC2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nn(CC(=O)Nc4cc(F)cc(F)c4)c(=O)n3c2)cc1
InChIInChI=1S/C22H17F2N5O4/c1-33-18-5-3-16(4-6-18)26-21(31)13-2-7-19-27-29(22(32)28(19)11-13)12-20(30)25-17-9-14(23)8-15(24)10-17/h2-11H,12H2,1H3,(H,25,30)(H,26,31)
InChIKeyIPFIIOBUUHUARG-UHFFFAOYSA-N
MW453.41 g/mol
LogP2.67
Rot. Bonds6

About 2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide

2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (PubChem CID 53128369) has the molecular formula C22H17F2N5O4 and a molecular weight of 453.41 g/mol. Its IUPAC name is 2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.

Molecular Properties

Compound Name2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
PubChem CID53128369
Molecular FormulaC22H17F2N5O4
Molecular Weight453.41 g/mol
Exact Mass453.12
IUPAC Name2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
SMILESCOc1ccc(NC(=O)c2ccc3nn(CC(=O)Nc4cc(F)cc(F)c4)c(=O)n3c2)cc1
InChIInChI=1S/C22H17F2N5O4/c1-33-18-5-3-16(4-6-18)26-21(31)13-2-7-19-27-29(22(32)28(19)11-13)12-20(30)25-17-9-14(23)8-15(24)10-17/h2-11H,12H2,1H3,(H,25,30)(H,26,31)
InChIKeyIPFIIOBUUHUARG-UHFFFAOYSA-N
XLogP2.67
TPSA106.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.41
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[2-(2-fluoro-4-methylanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128371
2-[2-(2,4-dimethoxyanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128338
2-[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128363
N-(4-methoxyphenyl)-3-oxo-2-[2-oxo-2-(propan-2-ylamino)ethyl]-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128356
2-[2-(2-methoxyanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128348
2-[2-(3,4-difluoroanilino)-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 22425606
2-[2-(2,4-difluoroanilino)-2-oxoethyl]-N-(4-methylphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 22425623
2-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128352
ethyl 4-[[2-[6-(benzylcarbamoyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl]acetyl]amino]benzoate
CID 53128391
1-[2-(3-fluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-6-oxopyridazine-3-carboxamide
CID 27443516
N-benzyl-2-[2-(4-methylsulfonylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128452
N-benzyl-2-[2-(3-chloro-4-methylanilino)-2-oxoethyl]-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide
CID 53128417

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The IUPAC name of 2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide (CID 53128369) is 2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide.
What is the SMILES notation for 2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The canonical SMILES for 2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is COc1ccc(NC(=O)c2ccc3nn(CC(=O)Nc4cc(F)cc(F)c4)c(=O)n3c2)cc1.
What is the InChIKey of 2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
The InChIKey is IPFIIOBUUHUARG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F2N5O4/c1-33-18-5-3-16(4-6-18)26-21(31)13-2-7-19-27-29(22(32)28(19)11-13)12-20(30)25-17-9-14(23)8-15(24)10-17/h2-11H,12H2,1H3,(H,25,30)(H,26,31).
What are the key properties of 2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide?
2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide has a molecular weight of 453.41 g/mol, XLogP of 2.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,5-difluoroanilino)-2-oxoethyl]-N-(4-methoxyphenyl)-3-oxo-[1,2,4]triazolo[4,3-a]pyridine-6-carboxamide is sourced from PubChem (CID 53128369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).