3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid

C25H18FN5O3 — CID 146559540

IUPAC3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C4CC4)n2)C3)c1
InChIInChI=1S/C25H18FN5O3/c26-20-9-6-15(25(33)34)11-18(20)14-4-5-16-12-30(24(32)19(16)10-14)22-3-1-2-21(28-22)23-29-27-13-31(23)17-7-8-17/h1-6,9-11,13,17H,7-8,12H2,(H,33,34)
InChIKeyHGRGDZKGCKPJSK-UHFFFAOYSA-N
MW455.45 g/mol
LogP4.34
Rot. Bonds5

About 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid

3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid (PubChem CID 146559540) has the molecular formula C25H18FN5O3 and a molecular weight of 455.45 g/mol. Its IUPAC name is 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid
PubChem CID146559540
Molecular FormulaC25H18FN5O3
Molecular Weight455.45 g/mol
Exact Mass455.14
IUPAC Name3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid
SMILESO=C(O)c1ccc(F)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C4CC4)n2)C3)c1
InChIInChI=1S/C25H18FN5O3/c26-20-9-6-15(25(33)34)11-18(20)14-4-5-16-12-30(24(32)19(16)10-14)22-3-1-2-21(28-22)23-29-27-13-31(23)17-7-8-17/h1-6,9-11,13,17H,7-8,12H2,(H,33,34)
InChIKeyHGRGDZKGCKPJSK-UHFFFAOYSA-N
XLogP4.34
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.45
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid?
The IUPAC name of 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid (CID 146559540) is 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid is O=C(O)c1ccc(F)c(-c2ccc3c(c2)C(=O)N(c2cccc(-c4nncn4C4CC4)n2)C3)c1.
What is the InChIKey of 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid?
The InChIKey is HGRGDZKGCKPJSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18FN5O3/c26-20-9-6-15(25(33)34)11-18(20)14-4-5-16-12-30(24(32)19(16)10-14)22-3-1-2-21(28-22)23-29-27-13-31(23)17-7-8-17/h1-6,9-11,13,17H,7-8,12H2,(H,33,34).
What are the key properties of 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid?
3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid has a molecular weight of 455.45 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[6-(4-cyclopropyl-1,2,4-triazol-3-yl)-2-pyridinyl]-3-oxo-1H-isoindol-5-yl]-4-fluorobenzoic acid is sourced from PubChem (CID 146559540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).