[4-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-5-propan-2-yl-1H-pyrrol-3-yl]-pyridin-3-ylmethanol

C25H20ClF3N2O — CID 174989842

IUPAC[4-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-5-propan-2-yl-1H-pyrrol-3-yl]-pyridin-3-ylmethanol
SMILESCC(C)c1[nH]c(-c2ccc(F)cc2F)c(C(O)c2cccnc2)c1-c1ccc(Cl)cc1F
InChIInChI=1S/C25H20ClF3N2O/c1-13(2)23-21(17-7-5-15(26)10-19(17)28)22(25(32)14-4-3-9-30-12-14)24(31-23)18-8-6-16(27)11-20(18)29/h3-13,25,31-32H,1-2H3
InChIKeyIVSWBYQSOGHQPN-UHFFFAOYSA-N
MW456.90 g/mol
LogP7.02
Rot. Bonds5

About [4-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-5-propan-2-yl-1H-pyrrol-3-yl]-pyridin-3-ylmethanol

[4-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-5-propan-2-yl-1H-pyrrol-3-yl]-pyridin-3-ylmethanol (PubChem CID 174989842) has the molecular formula C25H20ClF3N2O and a molecular weight of 456.90 g/mol. Its IUPAC name is [4-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-5-propan-2-yl-1H-pyrrol-3-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[4-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-5-propan-2-yl-1H-pyrrol-3-yl]-pyridin-3-ylmethanol
PubChem CID174989842
Molecular FormulaC25H20ClF3N2O
Molecular Weight456.90 g/mol
Exact Mass456.12
IUPAC Name[4-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-5-propan-2-yl-1H-pyrrol-3-yl]-pyridin-3-ylmethanol
SMILESCC(C)c1[nH]c(-c2ccc(F)cc2F)c(C(O)c2cccnc2)c1-c1ccc(Cl)cc1F
InChIInChI=1S/C25H20ClF3N2O/c1-13(2)23-21(17-7-5-15(26)10-19(17)28)22(25(32)14-4-3-9-30-12-14)24(31-23)18-8-6-16(27)11-20(18)29/h3-13,25,31-32H,1-2H3
InChIKeyIVSWBYQSOGHQPN-UHFFFAOYSA-N
XLogP7.02
TPSA48.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.90
LogP ≤ 57.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of [4-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-5-propan-2-yl-1H-pyrrol-3-yl]-pyridin-3-ylmethanol?
The IUPAC name of [4-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-5-propan-2-yl-1H-pyrrol-3-yl]-pyridin-3-ylmethanol (CID 174989842) is [4-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-5-propan-2-yl-1H-pyrrol-3-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [4-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-5-propan-2-yl-1H-pyrrol-3-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [4-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-5-propan-2-yl-1H-pyrrol-3-yl]-pyridin-3-ylmethanol is CC(C)c1[nH]c(-c2ccc(F)cc2F)c(C(O)c2cccnc2)c1-c1ccc(Cl)cc1F.
What is the InChIKey of [4-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-5-propan-2-yl-1H-pyrrol-3-yl]-pyridin-3-ylmethanol?
The InChIKey is IVSWBYQSOGHQPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClF3N2O/c1-13(2)23-21(17-7-5-15(26)10-19(17)28)22(25(32)14-4-3-9-30-12-14)24(31-23)18-8-6-16(27)11-20(18)29/h3-13,25,31-32H,1-2H3.
What are the key properties of [4-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-5-propan-2-yl-1H-pyrrol-3-yl]-pyridin-3-ylmethanol?
[4-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-5-propan-2-yl-1H-pyrrol-3-yl]-pyridin-3-ylmethanol has a molecular weight of 456.90 g/mol, XLogP of 7.02, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-chloro-2-fluorophenyl)-2-(2,4-difluorophenyl)-5-propan-2-yl-1H-pyrrol-3-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 174989842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).