2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid

C21H19FN4O5 — CID 134474115

IUPAC2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O
InChIInChI=1S/C21H19FN4O5/c1-11-5-4-6-12(20(29)30)18(11)23-19(28)13-9-14(22)15(10-16(13)27)26-21(31)25-8-3-2-7-17(25)24-26/h4-6,9-10,27H,2-3,7-8H2,1H3,(H,23,28)(H,29,30)
InChIKeyMZXHRNSBWCYYJW-UHFFFAOYSA-N
MW426.40 g/mol
LogP2.47
Rot. Bonds4

About 2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid

2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid (PubChem CID 134474115) has the molecular formula C21H19FN4O5 and a molecular weight of 426.40 g/mol. Its IUPAC name is 2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid
PubChem CID134474115
Molecular FormulaC21H19FN4O5
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC Name2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid
SMILESCc1cccc(C(=O)O)c1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O
InChIInChI=1S/C21H19FN4O5/c1-11-5-4-6-12(20(29)30)18(11)23-19(28)13-9-14(22)15(10-16(13)27)26-21(31)25-8-3-2-7-17(25)24-26/h4-6,9-10,27H,2-3,7-8H2,1H3,(H,23,28)(H,29,30)
InChIKeyMZXHRNSBWCYYJW-UHFFFAOYSA-N
XLogP2.47
TPSA126.45 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 52.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid with MolForge

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Launch Full Analysis

Related Compounds

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-(2,6-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-[4-amino-2-(trifluoromethyl)phenyl]-5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide
CID 134474124
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-(2,6-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
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-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
5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-2-[(2S)-pentan-2-yl]oxybenzamide
CID 142335905
2-[(2S)-1-(dimethylamino)propan-2-yl]oxy-5-fluoro-N-(2-methoxy-4-methyl-3-pyridinyl)-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzamide
CID 134474081
5-fluoro-N-[2-methyl-6-(trifluoromethyl)phenyl]-4-(3-oxo-5,6,7,9-tetrahydro-[1,2,4]triazolo[3,4-c][1,4]oxazepin-2-yl)-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134474036
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
5-fluoro-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)-N-quinolin-5-yl-2-[(2S)-1,1,1-trifluoropropan-2-yl]oxybenzamide
CID 134474511

Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid?
The IUPAC name of 2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid (CID 134474115) is 2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid.
What is the SMILES notation for 2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid?
The canonical SMILES for 2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid is Cc1cccc(C(=O)O)c1NC(=O)c1cc(F)c(-n2nc3n(c2=O)CCCC3)cc1O.
What is the InChIKey of 2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid?
The InChIKey is MZXHRNSBWCYYJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O5/c1-11-5-4-6-12(20(29)30)18(11)23-19(28)13-9-14(22)15(10-16(13)27)26-21(31)25-8-3-2-7-17(25)24-26/h4-6,9-10,27H,2-3,7-8H2,1H3,(H,23,28)(H,29,30).
What are the key properties of 2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid?
2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid has a molecular weight of 426.40 g/mol, XLogP of 2.47, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-2-hydroxy-4-(3-oxo-5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-2-yl)benzoyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 134474115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).