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

C26H18F2N8O5 — CID 138741002

IUPAC4-[4-[6-[1-(4-carboxy-3-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-fluorobenzoic acid
SMILESCCNC(=O)c1cc(-c2cn(-c3ccc(C(=O)O)c(F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(F)c3)nn2)c1
InChIInChI=1S/C26H18F2N8O5/c1-2-29-24(37)13-7-20(22-11-35(33-31-22)14-3-5-16(25(38)39)18(27)9-14)30-21(8-13)23-12-36(34-32-23)15-4-6-17(26(40)41)19(28)10-15/h3-12H,2H2,1H3,(H,29,37)(H,38,39)(H,40,41)
InChIKeyDOVIUJSDRNDYHN-UHFFFAOYSA-N
MW560.48 g/mol
LogP3.00
Rot. Bonds8

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

4-[4-[6-[1-(4-carboxy-3-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-fluorobenzoic acid (PubChem CID 138741002) has the molecular formula C26H18F2N8O5 and a molecular weight of 560.48 g/mol. Its IUPAC name is 4-[4-[6-[1-(4-carboxy-3-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[4-[6-[1-(4-carboxy-3-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-fluorobenzoic acid
PubChem CID138741002
Molecular FormulaC26H18F2N8O5
Molecular Weight560.48 g/mol
Exact Mass560.14
IUPAC Name4-[4-[6-[1-(4-carboxy-3-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-fluorobenzoic acid
SMILESCCNC(=O)c1cc(-c2cn(-c3ccc(C(=O)O)c(F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(F)c3)nn2)c1
InChIInChI=1S/C26H18F2N8O5/c1-2-29-24(37)13-7-20(22-11-35(33-31-22)14-3-5-16(25(38)39)18(27)9-14)30-21(8-13)23-12-36(34-32-23)15-4-6-17(26(40)41)19(28)10-15/h3-12H,2H2,1H3,(H,29,37)(H,38,39)(H,40,41)
InChIKeyDOVIUJSDRNDYHN-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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[1-(4-carboxy-3-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[4-[6-[1-(4-carboxy-3-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-fluorobenzoic acid (CID 138741002) is 4-[4-[6-[1-(4-carboxy-3-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[4-[6-[1-(4-carboxy-3-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[4-[6-[1-(4-carboxy-3-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-fluorobenzoic acid is CCNC(=O)c1cc(-c2cn(-c3ccc(C(=O)O)c(F)c3)nn2)nc(-c2cn(-c3ccc(C(=O)O)c(F)c3)nn2)c1.
What is the InChIKey of 4-[4-[6-[1-(4-carboxy-3-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-fluorobenzoic acid?
The InChIKey is DOVIUJSDRNDYHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F2N8O5/c1-2-29-24(37)13-7-20(22-11-35(33-31-22)14-3-5-16(25(38)39)18(27)9-14)30-21(8-13)23-12-36(34-32-23)15-4-6-17(26(40)41)19(28)10-15/h3-12H,2H2,1H3,(H,29,37)(H,38,39)(H,40,41).
What are the key properties of 4-[4-[6-[1-(4-carboxy-3-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-fluorobenzoic acid?
4-[4-[6-[1-(4-carboxy-3-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-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 4-[4-[6-[1-(4-carboxy-3-fluorophenyl)triazol-4-yl]-4-(ethylcarbamoyl)-2-pyridinyl]triazol-1-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 138741002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).