2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol

C21H18F2N4OS — CID 172542072

IUPAC2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol
SMILESCn1cc2cc(-c3ccc4cc(C5(O)CC6(CC(F)(F)C6)C5)sc4n3)cnc2n1
InChIInChI=1S/C21H18F2N4OS/c1-27-7-14-4-13(6-24-17(14)26-27)15-3-2-12-5-16(29-18(12)25-15)20(28)8-19(9-20)10-21(22,23)11-19/h2-7,28H,8-11H2,1H3
InChIKeyKLKMMECJJMHONF-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.64
Rot. Bonds2

About 2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol

2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol (PubChem CID 172542072) has the molecular formula C21H18F2N4OS and a molecular weight of 412.47 g/mol. Its IUPAC name is 2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol.

Molecular Properties

Compound Name2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol
PubChem CID172542072
Molecular FormulaC21H18F2N4OS
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol
SMILESCn1cc2cc(-c3ccc4cc(C5(O)CC6(CC(F)(F)C6)C5)sc4n3)cnc2n1
InChIInChI=1S/C21H18F2N4OS/c1-27-7-14-4-13(6-24-17(14)26-27)15-3-2-12-5-16(29-18(12)25-15)20(28)8-19(9-20)10-21(22,23)11-19/h2-7,28H,8-11H2,1H3
InChIKeyKLKMMECJJMHONF-UHFFFAOYSA-N
XLogP4.64
TPSA63.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol with MolForge

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Related Compounds

(1R)-1-(4-fluorophenyl)-1-[2-[4-[6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032915
(1S)-1-(4-fluorophenyl)-1-[2-[4-[6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 118032919
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-[3-[1-[4-(4-Fluorophenyl)-1,3-thiazol-2-yl]cyclopropyl]-[1,2,4]triazolo[4,3-a]pyridin-8-yl]propan-2-ol
CID 42633933
1,1,1-Trifluoro-2-(1-phenylindazol-5-yl)-3-(4-thiophen-2-ylpyrimidin-2-yl)sulfanylpropan-2-ol
CID 57943681
1-(4-Fluorophenyl)-1-[2-[4-[6-(5-methylthiophen-2-yl)pyrrolo[2,1-f][1,2,4]triazin-4-yl]piperazin-1-yl]pyrimidin-5-yl]ethanol
CID 123536195
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
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
(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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol?
The IUPAC name of 2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol (CID 172542072) is 2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol.
What is the SMILES notation for 2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol?
The canonical SMILES for 2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol is Cn1cc2cc(-c3ccc4cc(C5(O)CC6(CC(F)(F)C6)C5)sc4n3)cnc2n1.
What is the InChIKey of 2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol?
The InChIKey is KLKMMECJJMHONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4OS/c1-27-7-14-4-13(6-24-17(14)26-27)15-3-2-12-5-16(29-18(12)25-15)20(28)8-19(9-20)10-21(22,23)11-19/h2-7,28H,8-11H2,1H3.
What are the key properties of 2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol?
2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol has a molecular weight of 412.47 g/mol, XLogP of 4.64, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6-[6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]spiro[3.3]heptan-6-ol is sourced from PubChem (CID 172542072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).