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

C21H18F2N2OS — CID 70883189

IUPAC[5-(2,4-difluorophenyl)-1-methyl-3-thiophen-2-yl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol
SMILESCN1CC(c2cccs2)C(C(O)c2cccnc2)=C1c1ccc(F)cc1F
InChIInChI=1S/C21H18F2N2OS/c1-25-12-16(18-5-3-9-27-18)19(21(26)13-4-2-8-24-11-13)20(25)15-7-6-14(22)10-17(15)23/h2-11,16,21,26H,12H2,1H3
InChIKeyHWIMDXZRCKOFSE-UHFFFAOYSA-N
MW384.45 g/mol
LogP4.60
Rot. Bonds4

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

[5-(2,4-difluorophenyl)-1-methyl-3-thiophen-2-yl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol (PubChem CID 70883189) has the molecular formula C21H18F2N2OS and a molecular weight of 384.45 g/mol. Its IUPAC name is [5-(2,4-difluorophenyl)-1-methyl-3-thiophen-2-yl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[5-(2,4-difluorophenyl)-1-methyl-3-thiophen-2-yl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol
PubChem CID70883189
Molecular FormulaC21H18F2N2OS
Molecular Weight384.45 g/mol
Exact Mass384.11
IUPAC Name[5-(2,4-difluorophenyl)-1-methyl-3-thiophen-2-yl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol
SMILESCN1CC(c2cccs2)C(C(O)c2cccnc2)=C1c1ccc(F)cc1F
InChIInChI=1S/C21H18F2N2OS/c1-25-12-16(18-5-3-9-27-18)19(21(26)13-4-2-8-24-11-13)20(25)15-7-6-14(22)10-17(15)23/h2-11,16,21,26H,12H2,1H3
InChIKeyHWIMDXZRCKOFSE-UHFFFAOYSA-N
XLogP4.60
TPSA36.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.45
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [5-(2,4-difluorophenyl)-1-methyl-3-thiophen-2-yl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol?
The IUPAC name of [5-(2,4-difluorophenyl)-1-methyl-3-thiophen-2-yl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol (CID 70883189) is [5-(2,4-difluorophenyl)-1-methyl-3-thiophen-2-yl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [5-(2,4-difluorophenyl)-1-methyl-3-thiophen-2-yl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [5-(2,4-difluorophenyl)-1-methyl-3-thiophen-2-yl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol is CN1CC(c2cccs2)C(C(O)c2cccnc2)=C1c1ccc(F)cc1F.
What is the InChIKey of [5-(2,4-difluorophenyl)-1-methyl-3-thiophen-2-yl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol?
The InChIKey is HWIMDXZRCKOFSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N2OS/c1-25-12-16(18-5-3-9-27-18)19(21(26)13-4-2-8-24-11-13)20(25)15-7-6-14(22)10-17(15)23/h2-11,16,21,26H,12H2,1H3.
What are the key properties of [5-(2,4-difluorophenyl)-1-methyl-3-thiophen-2-yl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol?
[5-(2,4-difluorophenyl)-1-methyl-3-thiophen-2-yl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol has a molecular weight of 384.45 g/mol, XLogP of 4.60, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(2,4-difluorophenyl)-1-methyl-3-thiophen-2-yl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 70883189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).