4-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-1-methylpyrrole-2,3-diol

C18H17FN2O2 — CID 90726119

IUPAC4-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-1-methylpyrrole-2,3-diol
SMILESCn1cc(-c2cc(CCc3ccc(F)cc3)ccn2)c(O)c1O
InChIInChI=1S/C18H17FN2O2/c1-21-11-15(17(22)18(21)23)16-10-13(8-9-20-16)3-2-12-4-6-14(19)7-5-12/h4-11,22-23H,2-3H2,1H3
InChIKeyYJFSQBKGXYUBFP-UHFFFAOYSA-N
MW312.34 g/mol
LogP3.42
Rot. Bonds4

About 4-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-1-methylpyrrole-2,3-diol

4-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-1-methylpyrrole-2,3-diol (PubChem CID 90726119) has the molecular formula C18H17FN2O2 and a molecular weight of 312.34 g/mol. Its IUPAC name is 4-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-1-methylpyrrole-2,3-diol.

Molecular Properties

Compound Name4-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-1-methylpyrrole-2,3-diol
PubChem CID90726119
Molecular FormulaC18H17FN2O2
Molecular Weight312.34 g/mol
Exact Mass312.13
IUPAC Name4-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-1-methylpyrrole-2,3-diol
SMILESCn1cc(-c2cc(CCc3ccc(F)cc3)ccn2)c(O)c1O
InChIInChI=1S/C18H17FN2O2/c1-21-11-15(17(22)18(21)23)16-10-13(8-9-20-16)3-2-12-4-6-14(19)7-5-12/h4-11,22-23H,2-3H2,1H3
InChIKeyYJFSQBKGXYUBFP-UHFFFAOYSA-N
XLogP3.42
TPSA58.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-1-methylpyrrole-2,3-diol?
The IUPAC name of 4-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-1-methylpyrrole-2,3-diol (CID 90726119) is 4-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-1-methylpyrrole-2,3-diol.
What is the SMILES notation for 4-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-1-methylpyrrole-2,3-diol?
The canonical SMILES for 4-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-1-methylpyrrole-2,3-diol is Cn1cc(-c2cc(CCc3ccc(F)cc3)ccn2)c(O)c1O.
What is the InChIKey of 4-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-1-methylpyrrole-2,3-diol?
The InChIKey is YJFSQBKGXYUBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O2/c1-21-11-15(17(22)18(21)23)16-10-13(8-9-20-16)3-2-12-4-6-14(19)7-5-12/h4-11,22-23H,2-3H2,1H3.
What are the key properties of 4-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-1-methylpyrrole-2,3-diol?
4-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-1-methylpyrrole-2,3-diol has a molecular weight of 312.34 g/mol, XLogP of 3.42, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4-fluorophenyl)ethyl]-2-pyridinyl]-1-methylpyrrole-2,3-diol is sourced from PubChem (CID 90726119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).