2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid

C27H25FN2O6 — CID 68960984

IUPAC2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid
SMILESCOc1ccc(-c2cc(CCC(O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)ccc2F)cn1
InChIInChI=1S/C27H25FN2O6/c1-36-24-11-8-17(15-29-24)21-14-16(6-9-22(21)28)7-10-23(31)20(27(34)35)12-13-30-25(32)18-4-2-3-5-19(18)26(30)33/h2-6,8-9,11,14-15,20,23,31H,7,10,12-13H2,1H3,(H,34,35)
InChIKeyBBQTWHMCMPNJHQ-UHFFFAOYSA-N
MW492.50 g/mol
LogP3.58
Rot. Bonds10

About 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid

2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid (PubChem CID 68960984) has the molecular formula C27H25FN2O6 and a molecular weight of 492.50 g/mol. Its IUPAC name is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid.

Molecular Properties

Compound Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid
PubChem CID68960984
Molecular FormulaC27H25FN2O6
Molecular Weight492.50 g/mol
Exact Mass492.17
IUPAC Name2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid
SMILESCOc1ccc(-c2cc(CCC(O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)ccc2F)cn1
InChIInChI=1S/C27H25FN2O6/c1-36-24-11-8-17(15-29-24)21-14-16(6-9-22(21)28)7-10-23(31)20(27(34)35)12-13-30-25(32)18-4-2-3-5-19(18)26(30)33/h2-6,8-9,11,14-15,20,23,31H,7,10,12-13H2,1H3,(H,34,35)
InChIKeyBBQTWHMCMPNJHQ-UHFFFAOYSA-N
XLogP3.58
TPSA117.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.50
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid?
The IUPAC name of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid (CID 68960984) is 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid.
What is the SMILES notation for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid?
The canonical SMILES for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid is COc1ccc(-c2cc(CCC(O)C(CCN3C(=O)c4ccccc4C3=O)C(=O)O)ccc2F)cn1.
What is the InChIKey of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid?
The InChIKey is BBQTWHMCMPNJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O6/c1-36-24-11-8-17(15-29-24)21-14-16(6-9-22(21)28)7-10-23(31)20(27(34)35)12-13-30-25(32)18-4-2-3-5-19(18)26(30)33/h2-6,8-9,11,14-15,20,23,31H,7,10,12-13H2,1H3,(H,34,35).
What are the key properties of 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid?
2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid has a molecular weight of 492.50 g/mol, XLogP of 3.58, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxoisoindol-2-yl)ethyl]-5-[4-fluoro-3-(6-methoxy-3-pyridinyl)phenyl]-3-hydroxypentanoic acid is sourced from PubChem (CID 68960984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).