4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol

C19H16F3N3OS — CID 172542413

IUPAC4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
SMILESCn1cc2cc(-c3ccc4cc(C(O)CCC(F)(F)F)sc4c3)cnc2n1
InChIInChI=1S/C19H16F3N3OS/c1-25-10-14-6-13(9-23-18(14)24-25)11-2-3-12-8-17(27-16(12)7-11)15(26)4-5-19(20,21)22/h2-3,6-10,15,26H,4-5H2,1H3
InChIKeyBWCBOKAYGYUFME-UHFFFAOYSA-N
MW391.42 g/mol
LogP5.23
Rot. Bonds4

About 4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol

4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol (PubChem CID 172542413) has the molecular formula C19H16F3N3OS and a molecular weight of 391.42 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
PubChem CID172542413
Molecular FormulaC19H16F3N3OS
Molecular Weight391.42 g/mol
Exact Mass391.10
IUPAC Name4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol
SMILESCn1cc2cc(-c3ccc4cc(C(O)CCC(F)(F)F)sc4c3)cnc2n1
InChIInChI=1S/C19H16F3N3OS/c1-25-10-14-6-13(9-23-18(14)24-25)11-2-3-12-8-17(27-16(12)7-11)15(26)4-5-19(20,21)22/h2-3,6-10,15,26H,4-5H2,1H3
InChIKeyBWCBOKAYGYUFME-UHFFFAOYSA-N
XLogP5.23
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.42
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[6-(2-Methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542130
2-[4-[5-[5-(Trifluoromethyl)-2-[3-(trifluoromethyl)pyridin-2-yl]pyrazol-3-yl]thiophen-2-yl]phenyl]propan-2-ol
CID 59633003
2,2-Difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol
CID 118664857
[5-Ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanol
CID 144222668
2,2-Difluoro-2-[4-[3-(3-methylsulfonylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]phenyl]ethanol;ethane
CID 145001849
[3-[[Hydroxy-(4-methylcyclohexyl)methyl]-(2,2,2-trifluoroethyl)amino]-5-(4-pyrazolo[1,5-a]pyrimidin-2-ylphenyl)thiophen-2-yl]methanediol
CID 145539546
1-[5-(2-Methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542042
(R)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]methanol
CID 172542045
(2,2-Difluorocyclopropyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542049
(3,3-Difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
CID 172542061
1-[5-(2-Methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethoxy)cyclobutan-1-ol
CID 172542065
(S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol
CID 172542067

Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol?
The IUPAC name of 4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol (CID 172542413) is 4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol.
What is the SMILES notation for 4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol?
The canonical SMILES for 4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol is Cn1cc2cc(-c3ccc4cc(C(O)CCC(F)(F)F)sc4c3)cnc2n1.
What is the InChIKey of 4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol?
The InChIKey is BWCBOKAYGYUFME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16F3N3OS/c1-25-10-14-6-13(9-23-18(14)24-25)11-2-3-12-8-17(27-16(12)7-11)15(26)4-5-19(20,21)22/h2-3,6-10,15,26H,4-5H2,1H3.
What are the key properties of 4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol?
4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol has a molecular weight of 391.42 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]butan-1-ol is sourced from PubChem (CID 172542413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).