[3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol

C23H19Cl2FN2O — CID 70883184

IUPAC[3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol
SMILESCN1CC(c2ccc(Cl)cc2Cl)C(C(O)c2cccnc2)=C1c1ccc(F)cc1
InChIInChI=1S/C23H19Cl2FN2O/c1-28-13-19(18-9-6-16(24)11-20(18)25)21(23(29)15-3-2-10-27-12-15)22(28)14-4-7-17(26)8-5-14/h2-12,19,23,29H,13H2,1H3
InChIKeyUMMRYIGBTOILRN-UHFFFAOYSA-N
MW429.32 g/mol
LogP5.70
Rot. Bonds4

About [3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol

[3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol (PubChem CID 70883184) has the molecular formula C23H19Cl2FN2O and a molecular weight of 429.32 g/mol. Its IUPAC name is [3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol
PubChem CID70883184
Molecular FormulaC23H19Cl2FN2O
Molecular Weight429.32 g/mol
Exact Mass428.09
IUPAC Name[3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol
SMILESCN1CC(c2ccc(Cl)cc2Cl)C(C(O)c2cccnc2)=C1c1ccc(F)cc1
InChIInChI=1S/C23H19Cl2FN2O/c1-28-13-19(18-9-6-16(24)11-20(18)25)21(23(29)15-3-2-10-27-12-15)22(28)14-4-7-17(26)8-5-14/h2-12,19,23,29H,13H2,1H3
InChIKeyUMMRYIGBTOILRN-UHFFFAOYSA-N
XLogP5.70
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.32
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol?
The IUPAC name of [3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol (CID 70883184) is [3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol is CN1CC(c2ccc(Cl)cc2Cl)C(C(O)c2cccnc2)=C1c1ccc(F)cc1.
What is the InChIKey of [3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol?
The InChIKey is UMMRYIGBTOILRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19Cl2FN2O/c1-28-13-19(18-9-6-16(24)11-20(18)25)21(23(29)15-3-2-10-27-12-15)22(28)14-4-7-17(26)8-5-14/h2-12,19,23,29H,13H2,1H3.
What are the key properties of [3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol?
[3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol has a molecular weight of 429.32 g/mol, XLogP of 5.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 70883184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).