[5-tert-butyl-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol

C20H21F2NOS — CID 70883311

IUPAC[5-tert-butyl-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol
SMILESCC(C)(C)C1=C(C(O)c2cccnc2)C(c2ccc(F)cc2F)CS1
InChIInChI=1S/C20H21F2NOS/c1-20(2,3)19-17(18(24)12-5-4-8-23-10-12)15(11-25-19)14-7-6-13(21)9-16(14)22/h4-10,15,18,24H,11H2,1-3H3
InChIKeyJEAFNITXQMATPE-UHFFFAOYSA-N
MW361.46 g/mol
LogP5.22
Rot. Bonds3

About [5-tert-butyl-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol

[5-tert-butyl-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol (PubChem CID 70883311) has the molecular formula C20H21F2NOS and a molecular weight of 361.46 g/mol. Its IUPAC name is [5-tert-butyl-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol.

Molecular Properties

Compound Name[5-tert-butyl-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol
PubChem CID70883311
Molecular FormulaC20H21F2NOS
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Name[5-tert-butyl-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol
SMILESCC(C)(C)C1=C(C(O)c2cccnc2)C(c2ccc(F)cc2F)CS1
InChIInChI=1S/C20H21F2NOS/c1-20(2,3)19-17(18(24)12-5-4-8-23-10-12)15(11-25-19)14-7-6-13(21)9-16(14)22/h4-10,15,18,24H,11H2,1-3H3
InChIKeyJEAFNITXQMATPE-UHFFFAOYSA-N
XLogP5.22
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.46
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(2,4-difluorophenyl)-5-(4-fluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol
CID 70883247
[5-(3-chlorophenyl)-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol
CID 70883193
[3-(4-chloro-2-fluorophenyl)-5-(3-chlorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol
CID 70883255
[3-(4-chloro-2-fluorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol
CID 70883355
[3-(4-chloro-2-fluorophenyl)-5-(5-chlorothiophen-2-yl)-2,3-dihydrofuran-4-yl]-pyridin-3-ylmethanol
CID 70883263
(5-fluoro-2-methylphenyl)-pyridin-3-ylmethanol
CID 62388574
[3-(2,4-dichlorophenyl)-5-(4-fluorophenyl)-1-methyl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol
CID 70883184
(2-chloro-4-fluorophenyl)-pyridin-3-ylmethanol
CID 62945841
[5-(4-chlorophenyl)-3-(3-fluorophenyl)-2-methyl-1,5-dihydropyrazol-4-yl]-pyridin-3-ylmethanol
CID 25189409
[5-(3,5-difluorophenyl)-1-methyl-3-thiophen-2-yl-2,3-dihydropyrrol-4-yl]-pyridin-3-ylmethanol
CID 70883234
(1S)-2-fluoro-2-methyl-1-pyridin-3-ylpropan-1-ol
CID 124567765
[3-[chloro(fluoro)methyl]-5-(2,4-difluorophenyl)-1,2-oxazol-4-yl]-pyridin-3-ylmethanol
CID 142794262

Frequently Asked Questions

What is the IUPAC name of [5-tert-butyl-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol?
The IUPAC name of [5-tert-butyl-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol (CID 70883311) is [5-tert-butyl-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol.
What is the SMILES notation for [5-tert-butyl-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol?
The canonical SMILES for [5-tert-butyl-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol is CC(C)(C)C1=C(C(O)c2cccnc2)C(c2ccc(F)cc2F)CS1.
What is the InChIKey of [5-tert-butyl-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol?
The InChIKey is JEAFNITXQMATPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F2NOS/c1-20(2,3)19-17(18(24)12-5-4-8-23-10-12)15(11-25-19)14-7-6-13(21)9-16(14)22/h4-10,15,18,24H,11H2,1-3H3.
What are the key properties of [5-tert-butyl-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol?
[5-tert-butyl-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol has a molecular weight of 361.46 g/mol, XLogP of 5.22, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-tert-butyl-3-(2,4-difluorophenyl)-2,3-dihydrothiophen-4-yl]-pyridin-3-ylmethanol is sourced from PubChem (CID 70883311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).