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

C28H26FN5O3 — CID 146559656

IUPAC2-[3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc(C(C)(C)C(=O)O)cc4F)cc3C2=O)n1
InChIInChI=1S/C28H26FN5O3/c1-16(2)34-15-30-32-25(34)23-6-5-7-24(31-23)33-14-18-9-8-17(12-21(18)26(33)35)20-11-10-19(13-22(20)29)28(3,4)27(36)37/h5-13,15-16H,14H2,1-4H3,(H,36,37)
InChIKeyMDGNETQPZCWFKN-UHFFFAOYSA-N
MW499.55 g/mol
LogP5.25
Rot. Bonds6

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

2-[3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid (PubChem CID 146559656) has the molecular formula C28H26FN5O3 and a molecular weight of 499.55 g/mol. Its IUPAC name is 2-[3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid
PubChem CID146559656
Molecular FormulaC28H26FN5O3
Molecular Weight499.55 g/mol
Exact Mass499.20
IUPAC Name2-[3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid
SMILESCC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc(C(C)(C)C(=O)O)cc4F)cc3C2=O)n1
InChIInChI=1S/C28H26FN5O3/c1-16(2)34-15-30-32-25(34)23-6-5-7-24(31-23)33-14-18-9-8-17(12-21(18)26(33)35)20-11-10-19(13-22(20)29)28(3,4)27(36)37/h5-13,15-16H,14H2,1-4H3,(H,36,37)
InChIKeyMDGNETQPZCWFKN-UHFFFAOYSA-N
XLogP5.25
TPSA101.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid?
The IUPAC name of 2-[3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid (CID 146559656) is 2-[3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid?
The canonical SMILES for 2-[3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid is CC(C)n1cnnc1-c1cccc(N2Cc3ccc(-c4ccc(C(C)(C)C(=O)O)cc4F)cc3C2=O)n1.
What is the InChIKey of 2-[3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid?
The InChIKey is MDGNETQPZCWFKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O3/c1-16(2)34-15-30-32-25(34)23-6-5-7-24(31-23)33-14-18-9-8-17(12-21(18)26(33)35)20-11-10-19(13-22(20)29)28(3,4)27(36)37/h5-13,15-16H,14H2,1-4H3,(H,36,37).
What are the key properties of 2-[3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid?
2-[3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 499.55 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-fluoro-4-[3-oxo-2-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]-1H-isoindol-5-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 146559656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).