7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

C22H19FN6O3S — CID 59461987

IUPAC7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)cs1
InChIInChI=1S/C22H19FN6O3S/c1-12-5-14(3-4-16(12)23)8-24-20(31)17-7-18(29-22(28-17)26-11-27-29)21(32)25-9-15-6-19(13(2)30)33-10-15/h3-7,10-11H,8-9H2,1-2H3,(H,24,31)(H,25,32)
InChIKeyAZAWXMXSRHCCOY-UHFFFAOYSA-N
MW466.50 g/mol
LogP2.70
Rot. Bonds7

About 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide

7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461987) has the molecular formula C22H19FN6O3S and a molecular weight of 466.50 g/mol. Its IUPAC name is 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461987
Molecular FormulaC22H19FN6O3S
Molecular Weight466.50 g/mol
Exact Mass466.12
IUPAC Name7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCC(=O)c1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)cs1
InChIInChI=1S/C22H19FN6O3S/c1-12-5-14(3-4-16(12)23)8-24-20(31)17-7-18(29-22(28-17)26-11-27-29)21(32)25-9-15-6-19(13(2)30)33-10-15/h3-7,10-11H,8-9H2,1-2H3,(H,24,31)(H,25,32)
InChIKeyAZAWXMXSRHCCOY-UHFFFAOYSA-N
XLogP2.70
TPSA118.35 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.50
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461987) is 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is CC(=O)c1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)c(C)c3)nc3ncnn23)cs1.
What is the InChIKey of 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is AZAWXMXSRHCCOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN6O3S/c1-12-5-14(3-4-16(12)23)8-24-20(31)17-7-18(29-22(28-17)26-11-27-29)21(32)25-9-15-6-19(13(2)30)33-10-15/h3-7,10-11H,8-9H2,1-2H3,(H,24,31)(H,25,32).
What are the key properties of 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 466.50 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-N-[(5-acetylthiophen-3-yl)methyl]-5-N-[(4-fluoro-3-methylphenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).