2-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]-3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine

C21H18F2N4OS — CID 172542059

IUPAC2-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]-3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine
SMILESCc1c(C2(C3CC(F)(F)C3)CO2)sc2nc(-c3cnc4nn(C)cc4c3)ccc12
InChIInChI=1S/C21H18F2N4OS/c1-11-15-3-4-16(12-5-13-9-27(2)26-18(13)24-8-12)25-19(15)29-17(11)21(10-28-21)14-6-20(22,23)7-14/h3-5,8-9,14H,6-7,10H2,1-2H3
InChIKeySGXVGJYOFQISHV-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.82
Rot. Bonds3

About 2-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]-3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine

2-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]-3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine (PubChem CID 172542059) has the molecular formula C21H18F2N4OS and a molecular weight of 412.47 g/mol. Its IUPAC name is 2-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]-3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine.

Molecular Properties

Compound Name2-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]-3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine
PubChem CID172542059
Molecular FormulaC21H18F2N4OS
Molecular Weight412.47 g/mol
Exact Mass412.12
IUPAC Name2-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]-3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine
SMILESCc1c(C2(C3CC(F)(F)C3)CO2)sc2nc(-c3cnc4nn(C)cc4c3)ccc12
InChIInChI=1S/C21H18F2N4OS/c1-11-15-3-4-16(12-5-13-9-27(2)26-18(13)24-8-12)25-19(15)29-17(11)21(10-28-21)14-6-20(22,23)7-14/h3-5,8-9,14H,6-7,10H2,1-2H3
InChIKeySGXVGJYOFQISHV-UHFFFAOYSA-N
XLogP4.82
TPSA56.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

5-(3,5-dimethylpyrazol-1-yl)-12,12-dimethyl-N-(pyridin-3-ylmethyl)-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6-tetraen-3-amine
CID 665690
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
2,4,4-trifluoro-1'-[[1-[3-(methoxymethyl)pyridin-2-yl]-3-methylpyrazol-4-yl]methyl]spiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]
CID 58268562
2-Fluoro-1'-[[3-methyl-1-[3-(1,2,4-triazol-1-ylmethyl)-2-pyridinyl]pyrazol-4-yl]methyl]spiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 58268563
1'-[[1-[3-(Cyclopropylmethoxymethyl)-2-pyridinyl]-3-methylpyrazol-4-yl]methyl]-2-fluorospiro[4,5-dihydrothieno[2,3-c]pyran-7,4'-piperidine]
CID 58268634
6-propyl-2-(pyridin-3-ylmethoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 58334112
6-propyl-2-(pyridin-2-ylmethoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 58334241
2-(2-Methoxyethylsulfanyl)-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)-4-(trifluoromethyl)thieno[2,3-b]pyridin-3-amine
CID 153597063
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
5-[(2R,4S)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-7-(2,4-difluorophenyl)-2-methyl-[1,3]thiazolo[4,5-d]pyrimidine
CID 168887661

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]-3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine?
The IUPAC name of 2-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]-3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine (CID 172542059) is 2-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]-3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine.
What is the SMILES notation for 2-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]-3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine?
The canonical SMILES for 2-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]-3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine is Cc1c(C2(C3CC(F)(F)C3)CO2)sc2nc(-c3cnc4nn(C)cc4c3)ccc12.
What is the InChIKey of 2-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]-3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine?
The InChIKey is SGXVGJYOFQISHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4OS/c1-11-15-3-4-16(12-5-13-9-27(2)26-18(13)24-8-12)25-19(15)29-17(11)21(10-28-21)14-6-20(22,23)7-14/h3-5,8-9,14H,6-7,10H2,1-2H3.
What are the key properties of 2-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]-3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine?
2-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]-3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine has a molecular weight of 412.47 g/mol, XLogP of 4.82, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,3-difluorocyclobutyl)oxiran-2-yl]-3-methyl-6-(2-methylpyrazolo[3,4-b]pyridin-5-yl)thieno[2,3-b]pyridine is sourced from PubChem (CID 172542059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).