[4-(4-chloro-2-fluorophenyl)-1-methyl-2-(3-methylphenyl)pyrrol-3-yl]-pyridin-3-ylmethanol

C24H20ClFN2O — CID 90836295

IUPAC[4-(4-chloro-2-fluorophenyl)-1-methyl-2-(3-methylphenyl)pyrrol-3-yl]-pyridin-3-ylmethanol
SMILESCc1cccc(-c2c(C(O)c3cccnc3)c(-c3ccc(Cl)cc3F)cn2C)c1
InChIInChI=1S/C24H20ClFN2O/c1-15-5-3-6-16(11-15)23-22(24(29)17-7-4-10-27-13-17)20(14-28(23)2)19-9-8-18(25)12-21(19)26/h3-14,24,29H,1-2H3
InChIKeyKEVQRWXUEKQFDM-UHFFFAOYSA-N
MW406.89 g/mol
LogP5.94
Rot. Bonds4

About [4-(4-chloro-2-fluorophenyl)-1-methyl-2-(3-methylphenyl)pyrrol-3-yl]-pyridin-3-ylmethanol

[4-(4-chloro-2-fluorophenyl)-1-methyl-2-(3-methylphenyl)pyrrol-3-yl]-pyridin-3-ylmethanol (PubChem CID 90836295) has the molecular formula C24H20ClFN2O and a molecular weight of 406.89 g/mol. Its IUPAC name is [4-(4-chloro-2-fluorophenyl)-1-methyl-2-(3-methylphenyl)pyrrol-3-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[4-(4-chloro-2-fluorophenyl)-1-methyl-2-(3-methylphenyl)pyrrol-3-yl]-pyridin-3-ylmethanol
PubChem CID90836295
Molecular FormulaC24H20ClFN2O
Molecular Weight406.89 g/mol
Exact Mass406.12
IUPAC Name[4-(4-chloro-2-fluorophenyl)-1-methyl-2-(3-methylphenyl)pyrrol-3-yl]-pyridin-3-ylmethanol
SMILESCc1cccc(-c2c(C(O)c3cccnc3)c(-c3ccc(Cl)cc3F)cn2C)c1
InChIInChI=1S/C24H20ClFN2O/c1-15-5-3-6-16(11-15)23-22(24(29)17-7-4-10-27-13-17)20(14-28(23)2)19-9-8-18(25)12-21(19)26/h3-14,24,29H,1-2H3
InChIKeyKEVQRWXUEKQFDM-UHFFFAOYSA-N
XLogP5.94
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.89
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-fluorophenyl)-1-methyl-2-(3-methylphenyl)pyrrol-3-yl]-pyridin-3-ylmethanol?
The IUPAC name of [4-(4-chloro-2-fluorophenyl)-1-methyl-2-(3-methylphenyl)pyrrol-3-yl]-pyridin-3-ylmethanol (CID 90836295) is [4-(4-chloro-2-fluorophenyl)-1-methyl-2-(3-methylphenyl)pyrrol-3-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [4-(4-chloro-2-fluorophenyl)-1-methyl-2-(3-methylphenyl)pyrrol-3-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [4-(4-chloro-2-fluorophenyl)-1-methyl-2-(3-methylphenyl)pyrrol-3-yl]-pyridin-3-ylmethanol is Cc1cccc(-c2c(C(O)c3cccnc3)c(-c3ccc(Cl)cc3F)cn2C)c1.
What is the InChIKey of [4-(4-chloro-2-fluorophenyl)-1-methyl-2-(3-methylphenyl)pyrrol-3-yl]-pyridin-3-ylmethanol?
The InChIKey is KEVQRWXUEKQFDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20ClFN2O/c1-15-5-3-6-16(11-15)23-22(24(29)17-7-4-10-27-13-17)20(14-28(23)2)19-9-8-18(25)12-21(19)26/h3-14,24,29H,1-2H3.
What are the key properties of [4-(4-chloro-2-fluorophenyl)-1-methyl-2-(3-methylphenyl)pyrrol-3-yl]-pyridin-3-ylmethanol?
[4-(4-chloro-2-fluorophenyl)-1-methyl-2-(3-methylphenyl)pyrrol-3-yl]-pyridin-3-ylmethanol has a molecular weight of 406.89 g/mol, XLogP of 5.94, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-fluorophenyl)-1-methyl-2-(3-methylphenyl)pyrrol-3-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 90836295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).