1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol

C18H14F3N5OS — CID 172542092

IUPAC1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
SMILESCn1cc2cc(-c3ccc4nc(C5(O)CC(C(F)(F)F)C5)sc4n3)cnc2n1
InChIInChI=1S/C18H14F3N5OS/c1-26-8-10-4-9(7-22-14(10)25-26)12-2-3-13-15(23-12)28-16(24-13)17(27)5-11(6-17)18(19,20)21/h2-4,7-8,11,27H,5-6H2,1H3
InChIKeyLVFFRJDBURJKGB-UHFFFAOYSA-N
MW405.41 g/mol
LogP3.80
Rot. Bonds2

About 1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol

1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol (PubChem CID 172542092) has the molecular formula C18H14F3N5OS and a molecular weight of 405.41 g/mol. Its IUPAC name is 1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol.

Molecular Properties

Compound Name1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
PubChem CID172542092
Molecular FormulaC18H14F3N5OS
Molecular Weight405.41 g/mol
Exact Mass405.09
IUPAC Name1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
SMILESCn1cc2cc(-c3ccc4nc(C5(O)CC(C(F)(F)F)C5)sc4n3)cnc2n1
InChIInChI=1S/C18H14F3N5OS/c1-26-8-10-4-9(7-22-14(10)25-26)12-2-3-13-15(23-12)28-16(24-13)17(27)5-11(6-17)18(19,20)21/h2-4,7-8,11,27H,5-6H2,1H3
InChIKeyLVFFRJDBURJKGB-UHFFFAOYSA-N
XLogP3.80
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.41
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-(1-Methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]thieno[2,3-b]pyridine
CID 54759346
US20230295159, Example 28
CID 162434398
US20230295159, Example 27
CID 162434424
US20230295159, Example 23
CID 162434427
US20230295159, Example 24
CID 162434438
1-[6-(2-Methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol
CID 172542130
(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
2-[3-Methyl-6-pyridin-3-yl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]-1,3-benzothiazole
CID 2323921
2-{[5-cyclopropyl-3-(difluoromethyl)-1H-pyrazol-1-yl]methyl}-7,9-dimethylpyrido[3',2':4,5]thieno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 17026290
2-{[3,5-bis(difluoromethyl)-1H-pyrazol-1-yl]methyl}-7,9-dimethylpyrido[3',2':4,5]thieno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 19589170
9-(difluoromethyl)-2-[1-(difluoromethyl)-5-methyl-1H-pyrazol-3-yl]-7-phenylpyrido[3',2':4,5]thieno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 19589639
2-(4-chloro-1-ethyl-1H-pyrazol-3-yl)-9-(difluoromethyl)-7-phenylpyrido[3',2':4,5]thieno[2,3-e][1,2,4]triazolo[1,5-c]pyrimidine
CID 19589701

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol?
The IUPAC name of 1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol (CID 172542092) is 1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol.
What is the SMILES notation for 1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol?
The canonical SMILES for 1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol is Cn1cc2cc(-c3ccc4nc(C5(O)CC(C(F)(F)F)C5)sc4n3)cnc2n1.
What is the InChIKey of 1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol?
The InChIKey is LVFFRJDBURJKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F3N5OS/c1-26-8-10-4-9(7-22-14(10)25-26)12-2-3-13-15(23-12)28-16(24-13)17(27)5-11(6-17)18(19,20)21/h2-4,7-8,11,27H,5-6H2,1H3.
What are the key properties of 1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol?
1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol has a molecular weight of 405.41 g/mol, XLogP of 3.80, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-2-yl]-3-(trifluoromethyl)cyclobutan-1-ol is sourced from PubChem (CID 172542092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).