2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid

C26H22FN5O3 — CID 146559612

IUPAC2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2
InChIInChI=1S/C26H22FN5O3/c1-14(2)32-13-28-30-24(32)22-5-4-6-23(29-22)31-12-17-8-7-16(10-19(17)25(31)33)18-11-20(26(34)35)21(27)9-15(18)3/h4-11,13-14H,12H2,1-3H3,(H,34,35)
InChIKeyBEVUJKNHNCANKN-UHFFFAOYSA-N
MW471.49 g/mol
LogP4.89
Rot. Bonds5

About 2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid

2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (PubChem CID 146559612) has the molecular formula C26H22FN5O3 and a molecular weight of 471.49 g/mol. Its IUPAC name is 2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid.

Molecular Properties

Compound Name2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
PubChem CID146559612
Molecular FormulaC26H22FN5O3
Molecular Weight471.49 g/mol
Exact Mass471.17
IUPAC Name2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid
SMILESCc1cc(F)c(C(=O)O)cc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2
InChIInChI=1S/C26H22FN5O3/c1-14(2)32-13-28-30-24(32)22-5-4-6-23(29-22)31-12-17-8-7-16(10-19(17)25(31)33)18-11-20(26(34)35)21(27)9-15(18)3/h4-11,13-14H,12H2,1-3H3,(H,34,35)
InChIKeyBEVUJKNHNCANKN-UHFFFAOYSA-N
XLogP4.89
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
The IUPAC name of 2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid (CID 146559612) is 2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid.
What is the SMILES notation for 2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
The canonical SMILES for 2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid is Cc1cc(F)c(C(=O)O)cc1-c1ccc2c(c1)C(=O)N(c1cccc(-c3nncn3C(C)C)n1)C2.
What is the InChIKey of 2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
The InChIKey is BEVUJKNHNCANKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O3/c1-14(2)32-13-28-30-24(32)22-5-4-6-23(29-22)31-12-17-8-7-16(10-19(17)25(31)33)18-11-20(26(34)35)21(27)9-15(18)3/h4-11,13-14H,12H2,1-3H3,(H,34,35).
What are the key properties of 2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid?
2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid has a molecular weight of 471.49 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-methyl-5-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]benzoic acid is sourced from PubChem (CID 146559612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).