4-bromo-2-[4-(2,3-difluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]phenol

C22H19BrF2N2O — CID 137307226

IUPAC4-bromo-2-[4-(2,3-difluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]phenol
SMILESCC1CCCN1c1cc(-c2cccc(F)c2F)cc(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C22H19BrF2N2O/c1-13-4-3-9-27(13)21-11-14(16-5-2-6-18(24)22(16)25)10-19(26-21)17-12-15(23)7-8-20(17)28/h2,5-8,10-13,28H,3-4,9H2,1H3
InChIKeyPRXVQGFUVFKFMV-UHFFFAOYSA-N
MW445.31 g/mol
LogP6.15
Rot. Bonds3

About 4-bromo-2-[4-(2,3-difluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]phenol

4-bromo-2-[4-(2,3-difluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]phenol (PubChem CID 137307226) has the molecular formula C22H19BrF2N2O and a molecular weight of 445.31 g/mol. Its IUPAC name is 4-bromo-2-[4-(2,3-difluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]phenol.

Molecular Properties

Compound Name4-bromo-2-[4-(2,3-difluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]phenol
PubChem CID137307226
Molecular FormulaC22H19BrF2N2O
Molecular Weight445.31 g/mol
Exact Mass444.06
IUPAC Name4-bromo-2-[4-(2,3-difluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]phenol
SMILESCC1CCCN1c1cc(-c2cccc(F)c2F)cc(-c2cc(Br)ccc2O)n1
InChIInChI=1S/C22H19BrF2N2O/c1-13-4-3-9-27(13)21-11-14(16-5-2-6-18(24)22(16)25)10-19(26-21)17-12-15(23)7-8-20(17)28/h2,5-8,10-13,28H,3-4,9H2,1H3
InChIKeyPRXVQGFUVFKFMV-UHFFFAOYSA-N
XLogP6.15
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.31
LogP ≤ 56.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[4-(2,3-difluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]phenol?
The IUPAC name of 4-bromo-2-[4-(2,3-difluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]phenol (CID 137307226) is 4-bromo-2-[4-(2,3-difluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]phenol.
What is the SMILES notation for 4-bromo-2-[4-(2,3-difluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]phenol?
The canonical SMILES for 4-bromo-2-[4-(2,3-difluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]phenol is CC1CCCN1c1cc(-c2cccc(F)c2F)cc(-c2cc(Br)ccc2O)n1.
What is the InChIKey of 4-bromo-2-[4-(2,3-difluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]phenol?
The InChIKey is PRXVQGFUVFKFMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrF2N2O/c1-13-4-3-9-27(13)21-11-14(16-5-2-6-18(24)22(16)25)10-19(26-21)17-12-15(23)7-8-20(17)28/h2,5-8,10-13,28H,3-4,9H2,1H3.
What are the key properties of 4-bromo-2-[4-(2,3-difluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]phenol?
4-bromo-2-[4-(2,3-difluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]phenol has a molecular weight of 445.31 g/mol, XLogP of 6.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[4-(2,3-difluorophenyl)-6-(2-methylpyrrolidin-1-yl)-2-pyridinyl]phenol is sourced from PubChem (CID 137307226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).