(3,3-difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol

C20H18F2N4OS — CID 172542061

IUPAC(3,3-difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
SMILESCCn1cc2cc(-c3ccc4cc(C(O)C5CC(F)(F)C5)sc4n3)cnc2n1
InChIInChI=1S/C20H18F2N4OS/c1-2-26-10-13-5-12(9-23-18(13)25-26)15-4-3-11-6-16(28-19(11)24-15)17(27)14-7-20(21,22)8-14/h3-6,9-10,14,17,27H,2,7-8H2,1H3
InChIKeyZWIFMFDOQGXCOW-UHFFFAOYSA-N
MW400.45 g/mol
LogP4.81
Rot. Bonds4

About (3,3-difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol

(3,3-difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol (PubChem CID 172542061) has the molecular formula C20H18F2N4OS and a molecular weight of 400.45 g/mol. Its IUPAC name is (3,3-difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol.

Molecular Properties

Compound Name(3,3-difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
PubChem CID172542061
Molecular FormulaC20H18F2N4OS
Molecular Weight400.45 g/mol
Exact Mass400.12
IUPAC Name(3,3-difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol
SMILESCCn1cc2cc(-c3ccc4cc(C(O)C5CC(F)(F)C5)sc4n3)cnc2n1
InChIInChI=1S/C20H18F2N4OS/c1-2-26-10-13-5-12(9-23-18(13)25-26)15-4-3-11-6-16(28-19(11)24-15)17(27)14-7-20(21,22)8-14/h3-6,9-10,14,17,27H,2,7-8H2,1H3
InChIKeyZWIFMFDOQGXCOW-UHFFFAOYSA-N
XLogP4.81
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.45
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
(R)-(3,3-difluorocyclobutyl)-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]methanol
CID 172542545
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
[1-(1,3-dimethyl-1H-pyrazolo[3,4-d][1,3]thiazol-5-yl)piperidin-4-yl](pyridin-2-yl)methanol
CID 72838851
[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-[4-[4-[5-(2,6-Difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-1,3-thiazol-2-yl]piperidin-1-yl]-2-(3-ethylpyrazolo[3,4-b]pyridin-1-yl)ethanol
CID 146389048
2-[2-[4-[(4,4-difluoro-2-methylspiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]-3-pyridinyl]propan-2-ol
CID 162558746
1-[2-([1,2,4]Triazolo[4,3-a]pyrimidin-6-yl)thieno[2,3-d]pyrimidin-6-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542036
(R)-(3-amino-6-pyrimidin-5-ylthieno[2,3-b]pyridin-2-yl)-(3,3-difluorocyclobutyl)methanol
CID 172542037
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

Frequently Asked Questions

What is the IUPAC name of (3,3-difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol?
The IUPAC name of (3,3-difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol (CID 172542061) is (3,3-difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol.
What is the SMILES notation for (3,3-difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol?
The canonical SMILES for (3,3-difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol is CCn1cc2cc(-c3ccc4cc(C(O)C5CC(F)(F)C5)sc4n3)cnc2n1.
What is the InChIKey of (3,3-difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol?
The InChIKey is ZWIFMFDOQGXCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N4OS/c1-2-26-10-13-5-12(9-23-18(13)25-26)15-4-3-11-6-16(28-19(11)24-15)17(27)14-7-20(21,22)8-14/h3-6,9-10,14,17,27H,2,7-8H2,1H3.
What are the key properties of (3,3-difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol?
(3,3-difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol has a molecular weight of 400.45 g/mol, XLogP of 4.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-difluorocyclobutyl)-[6-(2-ethylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]methanol is sourced from PubChem (CID 172542061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).