N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

C21H16FN7OS — CID 55516098

IUPACN-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCc1nn(C)c2ncc(NC(=O)c3nc(-c4cccs4)n(-c4ccc(F)cc4)n3)cc12
InChIInChI=1S/C21H16FN7OS/c1-12-16-10-14(11-23-19(16)28(2)26-12)24-21(30)18-25-20(17-4-3-9-31-17)29(27-18)15-7-5-13(22)6-8-15/h3-11H,1-2H3,(H,24,30)
InChIKeyVRPSQAIILBSZDB-UHFFFAOYSA-N
MW433.47 g/mol
LogP3.98
Rot. Bonds4

About N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide

N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 55516098) has the molecular formula C21H16FN7OS and a molecular weight of 433.47 g/mol. Its IUPAC name is N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound NameN-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID55516098
Molecular FormulaC21H16FN7OS
Molecular Weight433.47 g/mol
Exact Mass433.11
IUPAC NameN-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
SMILESCc1nn(C)c2ncc(NC(=O)c3nc(-c4cccs4)n(-c4ccc(F)cc4)n3)cc12
InChIInChI=1S/C21H16FN7OS/c1-12-16-10-14(11-23-19(16)28(2)26-12)24-21(30)18-25-20(17-4-3-9-31-17)29(27-18)15-7-5-13(22)6-8-15/h3-11H,1-2H3,(H,24,30)
InChIKeyVRPSQAIILBSZDB-UHFFFAOYSA-N
XLogP3.98
TPSA90.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(2-fluorophenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 41466857
N-(4-ethylsulfonylphenyl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30901784
1-(4-fluorophenyl)-N-(5-methyl-1,2-oxazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 17489181
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55506834
N-[4-(3-amino-3-oxopropoxy)phenyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55727870
1-(4-fluorophenyl)-N-[3-(5-methylsulfanyltetrazol-1-yl)phenyl]-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55609183
1-(4-fluorophenyl)-N-(2-propan-2-ylpyrazol-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 30187349
[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazol-3-yl]-[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]methanone
CID 31124118
N-[1-(3-acetamidophenyl)ethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 46467801
N-[2-(ethylamino)-2-oxoethyl]-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 18145886
1-(4-fluorophenyl)-N-(2-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide
CID 55503814
methyl 2-[[1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carbonyl]amino]-2-phenylacetate
CID 60610067

Frequently Asked Questions

What is the IUPAC name of N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide (CID 55516098) is N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is Cc1nn(C)c2ncc(NC(=O)c3nc(-c4cccs4)n(-c4ccc(F)cc4)n3)cc12.
What is the InChIKey of N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is VRPSQAIILBSZDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7OS/c1-12-16-10-14(11-23-19(16)28(2)26-12)24-21(30)18-25-20(17-4-3-9-31-17)29(27-18)15-7-5-13(22)6-8-15/h3-11H,1-2H3,(H,24,30).
What are the key properties of N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide?
N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 433.47 g/mol, XLogP of 3.98, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-dimethylpyrazolo[5,4-b]pyridin-5-yl)-1-(4-fluorophenyl)-5-thiophen-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 55516098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).