2-[4-[6-[1-(2-carboxy-6-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-3-fluorobenzoic acid

C26H18F2N8O5 — CID 175703144

IUPAC2-[4-[6-[1-(2-carboxy-6-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-3-fluorobenzoic acid
SMILESCCNC(=O)c1cc(-c2cn(-c3c(F)cccc3C(=O)O)nn2)nc(-c2cn(-c3c(F)cccc3C(=O)O)nn2)c1
InChIInChI=1S/C26H18F2N8O5/c1-2-29-24(37)13-9-18(20-11-35(33-31-20)22-14(25(38)39)5-3-7-16(22)27)30-19(10-13)21-12-36(34-32-21)23-15(26(40)41)6-4-8-17(23)28/h3-12H,2H2,1H3,(H,29,37)(H,38,39)(H,40,41)
InChIKeySJLVBKVMFLUQPG-UHFFFAOYSA-N
MW560.48 g/mol
LogP3.00
Rot. Bonds8

About 2-[4-[6-[1-(2-carboxy-6-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-3-fluorobenzoic acid

2-[4-[6-[1-(2-carboxy-6-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-3-fluorobenzoic acid (PubChem CID 175703144) has the molecular formula C26H18F2N8O5 and a molecular weight of 560.48 g/mol. Its IUPAC name is 2-[4-[6-[1-(2-carboxy-6-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name2-[4-[6-[1-(2-carboxy-6-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-3-fluorobenzoic acid
PubChem CID175703144
Molecular FormulaC26H18F2N8O5
Molecular Weight560.48 g/mol
Exact Mass560.14
IUPAC Name2-[4-[6-[1-(2-carboxy-6-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-3-fluorobenzoic acid
SMILESCCNC(=O)c1cc(-c2cn(-c3c(F)cccc3C(=O)O)nn2)nc(-c2cn(-c3c(F)cccc3C(=O)O)nn2)c1
InChIInChI=1S/C26H18F2N8O5/c1-2-29-24(37)13-9-18(20-11-35(33-31-20)22-14(25(38)39)5-3-7-16(22)27)30-19(10-13)21-12-36(34-32-21)23-15(26(40)41)6-4-8-17(23)28/h3-12H,2H2,1H3,(H,29,37)(H,38,39)(H,40,41)
InChIKeySJLVBKVMFLUQPG-UHFFFAOYSA-N
XLogP3.00
TPSA178.01 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.48
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305819
2-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 86305917
2-[1-[1-(2-Phenylacetyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
CID 122191475
3-[2-[7-(4-Pyridin-3-yltriazol-1-yl)heptylcarbamoyl]phenyl]benzoic acid
CID 117679755
5-Methyl-2-[[5-methyl-6-[3-(pyrrolidine-1-carbonyl)phenyl]-3-pyridinyl]amino]benzoic acid
CID 56968695
5-[[2-Fluoro-5-(1-methylpyrazol-3-yl)-4-(trifluoromethyl)benzoyl]amino]-6-phenylpyridine-3-carboxylic acid
CID 118393231
5''-(2-fluoro-5-(1-methyl-1H-pyrazol-3-yl)-4-(trifluoromethyl)benzamido)-6''-phenyl-[2,3''-bipyridine]-5-carboxylic acid
CID 118411513
US9758517, Example 16
CID 136953123
US9758517, Example 14
CID 137014333
4-[3-[4-Carboxy-2-fluoro-5-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]phenyl]propyl]-5-fluoro-2-[[6-(2-methylpyrazol-3-yl)pyridazine-3-carbonyl]amino]benzoic acid
CID 167013438
2-[1-[1-(3-Phenylpropanoyl)pyrrolidin-3-yl]triazol-4-yl]pyridine-4-carboxylic acid
CID 122191476
5-[4-(1,2,3,6-tetrahydropyridin-4-yl)phenyl]-3-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]-1H-pyrrole-2-carboxylic acid
CID 139406895

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[1-(2-carboxy-6-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 2-[4-[6-[1-(2-carboxy-6-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-3-fluorobenzoic acid (CID 175703144) is 2-[4-[6-[1-(2-carboxy-6-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 2-[4-[6-[1-(2-carboxy-6-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 2-[4-[6-[1-(2-carboxy-6-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-3-fluorobenzoic acid is CCNC(=O)c1cc(-c2cn(-c3c(F)cccc3C(=O)O)nn2)nc(-c2cn(-c3c(F)cccc3C(=O)O)nn2)c1.
What is the InChIKey of 2-[4-[6-[1-(2-carboxy-6-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-3-fluorobenzoic acid?
The InChIKey is SJLVBKVMFLUQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N8O5/c1-2-29-24(37)13-9-18(20-11-35(33-31-20)22-14(25(38)39)5-3-7-16(22)27)30-19(10-13)21-12-36(34-32-21)23-15(26(40)41)6-4-8-17(23)28/h3-12H,2H2,1H3,(H,29,37)(H,38,39)(H,40,41).
What are the key properties of 2-[4-[6-[1-(2-carboxy-6-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-3-fluorobenzoic acid?
2-[4-[6-[1-(2-carboxy-6-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-3-fluorobenzoic acid has a molecular weight of 560.48 g/mol, XLogP of 3.00, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[1-(2-carboxy-6-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 175703144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).