[2-(3,5-difluorophenyl)-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol

C21H16F2N2OS — CID 58463408

IUPAC[2-(3,5-difluorophenyl)-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol
SMILESCn1cc(-c2cccs2)c(C(O)c2cccnc2)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C21H16F2N2OS/c1-25-12-17(18-5-3-7-27-18)19(21(26)13-4-2-6-24-11-13)20(25)14-8-15(22)10-16(23)9-14/h2-12,21,26H,1H3
InChIKeyPGAYZJYCLYPJBG-UHFFFAOYSA-N
MW382.44 g/mol
LogP5.18
Rot. Bonds4

About [2-(3,5-difluorophenyl)-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol

[2-(3,5-difluorophenyl)-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol (PubChem CID 58463408) has the molecular formula C21H16F2N2OS and a molecular weight of 382.44 g/mol. Its IUPAC name is [2-(3,5-difluorophenyl)-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[2-(3,5-difluorophenyl)-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol
PubChem CID58463408
Molecular FormulaC21H16F2N2OS
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Name[2-(3,5-difluorophenyl)-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol
SMILESCn1cc(-c2cccs2)c(C(O)c2cccnc2)c1-c1cc(F)cc(F)c1
InChIInChI=1S/C21H16F2N2OS/c1-25-12-17(18-5-3-7-27-18)19(21(26)13-4-2-6-24-11-13)20(25)14-8-15(22)10-16(23)9-14/h2-12,21,26H,1H3
InChIKeyPGAYZJYCLYPJBG-UHFFFAOYSA-N
XLogP5.18
TPSA38.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.44
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3,5-difluorophenyl)-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol?
The IUPAC name of [2-(3,5-difluorophenyl)-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol (CID 58463408) is [2-(3,5-difluorophenyl)-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [2-(3,5-difluorophenyl)-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [2-(3,5-difluorophenyl)-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol is Cn1cc(-c2cccs2)c(C(O)c2cccnc2)c1-c1cc(F)cc(F)c1.
What is the InChIKey of [2-(3,5-difluorophenyl)-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol?
The InChIKey is PGAYZJYCLYPJBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2OS/c1-25-12-17(18-5-3-7-27-18)19(21(26)13-4-2-6-24-11-13)20(25)14-8-15(22)10-16(23)9-14/h2-12,21,26H,1H3.
What are the key properties of [2-(3,5-difluorophenyl)-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol?
[2-(3,5-difluorophenyl)-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol has a molecular weight of 382.44 g/mol, XLogP of 5.18, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,5-difluorophenyl)-1-methyl-4-thiophen-2-ylpyrrol-3-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 58463408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).