2-[[6-[4-chloro-3-(difluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole

C17H12ClF2N5S — CID 155399927

IUPAC2-[[6-[4-chloro-3-(difluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(Cn2ncc3ncc(-c4ccc(Cl)c(C(F)F)c4)cc32)s1
InChIInChI=1S/C17H12ClF2N5S/c1-9-23-24-16(26-9)8-25-15-5-11(6-21-14(15)7-22-25)10-2-3-13(18)12(4-10)17(19)20/h2-7,17H,8H2,1H3
InChIKeyVBCNWDIDYCYIGU-UHFFFAOYSA-N
MW391.83 g/mol
LogP4.90
Rot. Bonds4

About 2-[[6-[4-chloro-3-(difluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole

2-[[6-[4-chloro-3-(difluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole (PubChem CID 155399927) has the molecular formula C17H12ClF2N5S and a molecular weight of 391.83 g/mol. Its IUPAC name is 2-[[6-[4-chloro-3-(difluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole.

Molecular Properties

Compound Name2-[[6-[4-chloro-3-(difluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
PubChem CID155399927
Molecular FormulaC17H12ClF2N5S
Molecular Weight391.83 g/mol
Exact Mass391.05
IUPAC Name2-[[6-[4-chloro-3-(difluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole
SMILESCc1nnc(Cn2ncc3ncc(-c4ccc(Cl)c(C(F)F)c4)cc32)s1
InChIInChI=1S/C17H12ClF2N5S/c1-9-23-24-16(26-9)8-25-15-5-11(6-21-14(15)7-22-25)10-2-3-13(18)12(4-10)17(19)20/h2-7,17H,8H2,1H3
InChIKeyVBCNWDIDYCYIGU-UHFFFAOYSA-N
XLogP4.90
TPSA56.49 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.83
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-chloro-3-(difluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The IUPAC name of 2-[[6-[4-chloro-3-(difluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole (CID 155399927) is 2-[[6-[4-chloro-3-(difluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole.
What is the SMILES notation for 2-[[6-[4-chloro-3-(difluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The canonical SMILES for 2-[[6-[4-chloro-3-(difluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole is Cc1nnc(Cn2ncc3ncc(-c4ccc(Cl)c(C(F)F)c4)cc32)s1.
What is the InChIKey of 2-[[6-[4-chloro-3-(difluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
The InChIKey is VBCNWDIDYCYIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12ClF2N5S/c1-9-23-24-16(26-9)8-25-15-5-11(6-21-14(15)7-22-25)10-2-3-13(18)12(4-10)17(19)20/h2-7,17H,8H2,1H3.
What are the key properties of 2-[[6-[4-chloro-3-(difluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole?
2-[[6-[4-chloro-3-(difluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole has a molecular weight of 391.83 g/mol, XLogP of 4.90, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-chloro-3-(difluoromethyl)phenyl]pyrazolo[4,5-b]pyridin-1-yl]methyl]-5-methyl-1,3,4-thiadiazole is sourced from PubChem (CID 155399927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).