2-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole

C17H12F3N5OS — CID 155388697

IUPAC2-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(Cn2ncc3ncc(-c4ccc(F)c(OC(F)F)c4)cc32)s1
InChIInChI=1S/C17H12F3N5OS/c1-9-23-24-16(27-9)8-25-14-4-11(6-21-13(14)7-22-25)10-2-3-12(18)15(5-10)26-17(19)20/h2-7,17H,8H2,1H3
InChIKeySDKHLDYAMKJSIJ-UHFFFAOYSA-N
MW391.38 g/mol
LogP4.05
Rot. Bonds5

About 2-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole

2-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 155388697) has the molecular formula C17H12F3N5OS and a molecular weight of 391.38 g/mol. Its IUPAC name is 2-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
PubChem CID155388697
Molecular FormulaC17H12F3N5OS
Molecular Weight391.38 g/mol
Exact Mass391.07
IUPAC Name2-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(Cn2ncc3ncc(-c4ccc(F)c(OC(F)F)c4)cc32)s1
InChIInChI=1S/C17H12F3N5OS/c1-9-23-24-16(27-9)8-25-14-4-11(6-21-13(14)7-22-25)10-2-3-12(18)15(5-10)26-17(19)20/h2-7,17H,8H2,1H3
InChIKeySDKHLDYAMKJSIJ-UHFFFAOYSA-N
XLogP4.05
TPSA65.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.38
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole (CID 155388697) is 2-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(Cn2ncc3ncc(-c4ccc(F)c(OC(F)F)c4)cc32)s1.
What is the InChIKey of 2-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is SDKHLDYAMKJSIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F3N5OS/c1-9-23-24-16(27-9)8-25-14-4-11(6-21-13(14)7-22-25)10-2-3-12(18)15(5-10)26-17(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 2-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
2-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 391.38 g/mol, XLogP of 4.05, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[3-(difluoromethoxy)-4-fluorophenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 155388697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).