2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol

C23H22ClFN2O2 — CID 137290854

IUPAC2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)c(F)c3)cc(N3CCCC3C)n2)c(O)c1
InChIInChI=1S/C23H22ClFN2O2/c1-14-4-3-9-27(14)23-12-16(15-5-8-19(24)20(25)10-15)11-21(26-23)18-7-6-17(29-2)13-22(18)28/h5-8,10-14,28H,3-4,9H2,1-2H3
InChIKeyCNLGCJDESYVJOS-UHFFFAOYSA-N
MW412.89 g/mol
LogP5.91
Rot. Bonds4

About 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol

2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol (PubChem CID 137290854) has the molecular formula C23H22ClFN2O2 and a molecular weight of 412.89 g/mol. Its IUPAC name is 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol.

Molecular Properties

Compound Name2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol
PubChem CID137290854
Molecular FormulaC23H22ClFN2O2
Molecular Weight412.89 g/mol
Exact Mass412.14
IUPAC Name2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol
SMILESCOc1ccc(-c2cc(-c3ccc(Cl)c(F)c3)cc(N3CCCC3C)n2)c(O)c1
InChIInChI=1S/C23H22ClFN2O2/c1-14-4-3-9-27(14)23-12-16(15-5-8-19(24)20(25)10-15)11-21(26-23)18-7-6-17(29-2)13-22(18)28/h5-8,10-14,28H,3-4,9H2,1-2H3
InChIKeyCNLGCJDESYVJOS-UHFFFAOYSA-N
XLogP5.91
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.89
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol?
The IUPAC name of 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol (CID 137290854) is 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol.
What is the SMILES notation for 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol?
The canonical SMILES for 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol is COc1ccc(-c2cc(-c3ccc(Cl)c(F)c3)cc(N3CCCC3C)n2)c(O)c1.
What is the InChIKey of 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol?
The InChIKey is CNLGCJDESYVJOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClFN2O2/c1-14-4-3-9-27(14)23-12-16(15-5-8-19(24)20(25)10-15)11-21(26-23)18-7-6-17(29-2)13-22(18)28/h5-8,10-14,28H,3-4,9H2,1-2H3.
What are the key properties of 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol?
2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol has a molecular weight of 412.89 g/mol, XLogP of 5.91, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-chloro-3-fluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]-5-methoxyphenol is sourced from PubChem (CID 137290854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).