3-[[1-(5-fluoro-3-pyridinyl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid

C26H22FN3O5 — CID 71735619

IUPAC3-[[1-(5-fluoro-3-pyridinyl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1nc(-c2cncc(F)c2)c2cc(Oc3ccccc3)ccc2c1O)C(=O)O
InChIInChI=1S/C26H22FN3O5/c1-26(2,25(33)34)14-29-24(32)22-23(31)19-9-8-18(35-17-6-4-3-5-7-17)11-20(19)21(30-22)15-10-16(27)13-28-12-15/h3-13,31H,14H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyWTLXLQBMAJRSSQ-UHFFFAOYSA-N
MW475.48 g/mol
LogP4.77
Rot. Bonds7

About 3-[[1-(5-fluoro-3-pyridinyl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid

3-[[1-(5-fluoro-3-pyridinyl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid (PubChem CID 71735619) has the molecular formula C26H22FN3O5 and a molecular weight of 475.48 g/mol. Its IUPAC name is 3-[[1-(5-fluoro-3-pyridinyl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[[1-(5-fluoro-3-pyridinyl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid
PubChem CID71735619
Molecular FormulaC26H22FN3O5
Molecular Weight475.48 g/mol
Exact Mass475.15
IUPAC Name3-[[1-(5-fluoro-3-pyridinyl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid
SMILESCC(C)(CNC(=O)c1nc(-c2cncc(F)c2)c2cc(Oc3ccccc3)ccc2c1O)C(=O)O
InChIInChI=1S/C26H22FN3O5/c1-26(2,25(33)34)14-29-24(32)22-23(31)19-9-8-18(35-17-6-4-3-5-7-17)11-20(19)21(30-22)15-10-16(27)13-28-12-15/h3-13,31H,14H2,1-2H3,(H,29,32)(H,33,34)
InChIKeyWTLXLQBMAJRSSQ-UHFFFAOYSA-N
XLogP4.77
TPSA121.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 54.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(5-fluoro-3-pyridinyl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[[1-(5-fluoro-3-pyridinyl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid (CID 71735619) is 3-[[1-(5-fluoro-3-pyridinyl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[[1-(5-fluoro-3-pyridinyl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[[1-(5-fluoro-3-pyridinyl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid is CC(C)(CNC(=O)c1nc(-c2cncc(F)c2)c2cc(Oc3ccccc3)ccc2c1O)C(=O)O.
What is the InChIKey of 3-[[1-(5-fluoro-3-pyridinyl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
The InChIKey is WTLXLQBMAJRSSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN3O5/c1-26(2,25(33)34)14-29-24(32)22-23(31)19-9-8-18(35-17-6-4-3-5-7-17)11-20(19)21(30-22)15-10-16(27)13-28-12-15/h3-13,31H,14H2,1-2H3,(H,29,32)(H,33,34).
What are the key properties of 3-[[1-(5-fluoro-3-pyridinyl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid?
3-[[1-(5-fluoro-3-pyridinyl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid has a molecular weight of 475.48 g/mol, XLogP of 4.77, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(5-fluoro-3-pyridinyl)-4-hydroxy-7-phenoxyisoquinoline-3-carbonyl]amino]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 71735619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).