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

C19H15F2N3OS — CID 172542580

IUPAC3,3-difluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]cyclobutan-1-ol
SMILESCn1cc2cc(-c3ccc4cc(C5(O)CC(F)(F)C5)sc4c3)cnc2n1
InChIInChI=1S/C19H15F2N3OS/c1-24-8-14-4-13(7-22-17(14)23-24)11-2-3-12-6-16(26-15(12)5-11)18(25)9-19(20,21)10-18/h2-8,25H,9-10H2,1H3
InChIKeySGXJNISKHZGBGS-UHFFFAOYSA-N
MW371.41 g/mol
LogP4.47
Rot. Bonds2

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

3,3-difluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]cyclobutan-1-ol (PubChem CID 172542580) has the molecular formula C19H15F2N3OS and a molecular weight of 371.41 g/mol. Its IUPAC name is 3,3-difluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]cyclobutan-1-ol.

Molecular Properties

Compound Name3,3-difluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]cyclobutan-1-ol
PubChem CID172542580
Molecular FormulaC19H15F2N3OS
Molecular Weight371.41 g/mol
Exact Mass371.09
IUPAC Name3,3-difluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]cyclobutan-1-ol
SMILESCn1cc2cc(-c3ccc4cc(C5(O)CC(F)(F)C5)sc4c3)cnc2n1
InChIInChI=1S/C19H15F2N3OS/c1-24-8-14-4-13(7-22-17(14)23-24)11-2-3-12-6-16(26-15(12)5-11)18(25)9-19(20,21)10-18/h2-8,25H,9-10H2,1H3
InChIKeySGXJNISKHZGBGS-UHFFFAOYSA-N
XLogP4.47
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.41
LogP ≤ 54.47
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
5-[6-(2-Methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[2.3]hexan-5-ol
CID 172542222
3,3-Dimethyl-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]cyclobutan-1-ol
CID 172542572
2-[4-[5-[5-(Trifluoromethyl)-2-[3-(trifluoromethyl)pyridin-2-yl]pyrazol-3-yl]thiophen-2-yl]phenyl]propan-2-ol
CID 59633003
[5-Ethyl-4-[6-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-3-yl]thiophen-2-yl]methanol
CID 144222668
1-[2-(1-Methylpyrazol-4-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542041
1-[5-(2-Methylpyrazolo[3,4-b]pyridin-5-yl)thieno[3,2-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542042
(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
2,2-Difluoro-5-[2-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-d]pyrimidin-6-yl]spiro[2.3]hexan-5-ol
CID 172542066
(S)-(3,3-difluorocyclobutyl)-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]methanol
CID 172542067
3-Methoxy-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542071

Frequently Asked Questions

What is the IUPAC name of 3,3-difluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]cyclobutan-1-ol?
The IUPAC name of 3,3-difluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]cyclobutan-1-ol (CID 172542580) is 3,3-difluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]cyclobutan-1-ol.
What is the SMILES notation for 3,3-difluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]cyclobutan-1-ol?
The canonical SMILES for 3,3-difluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]cyclobutan-1-ol is Cn1cc2cc(-c3ccc4cc(C5(O)CC(F)(F)C5)sc4c3)cnc2n1.
What is the InChIKey of 3,3-difluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]cyclobutan-1-ol?
The InChIKey is SGXJNISKHZGBGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3OS/c1-24-8-14-4-13(7-22-17(14)23-24)11-2-3-12-6-16(26-15(12)5-11)18(25)9-19(20,21)10-18/h2-8,25H,9-10H2,1H3.
What are the key properties of 3,3-difluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]cyclobutan-1-ol?
3,3-difluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]cyclobutan-1-ol has a molecular weight of 371.41 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluoro-1-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-1-benzothiophen-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 172542580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).