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

C22H18F2N6O2 — CID 59461204

IUPAC5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)cc3)n3ncnc3n2)ccc1F
InChIInChI=1S/C22H18F2N6O2/c1-13-8-15(4-7-17(13)24)11-25-20(31)18-9-19(30-22(29-18)27-12-28-30)21(32)26-10-14-2-5-16(23)6-3-14/h2-9,12H,10-11H2,1H3,(H,25,31)(H,26,32)
InChIKeyWKUXIDCAOULJQA-UHFFFAOYSA-N
MW436.42 g/mol
LogP2.57
Rot. Bonds6

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

5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (PubChem CID 59461204) has the molecular formula C22H18F2N6O2 and a molecular weight of 436.42 g/mol. Its IUPAC name is 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.

Molecular Properties

Compound Name5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
PubChem CID59461204
Molecular FormulaC22H18F2N6O2
Molecular Weight436.42 g/mol
Exact Mass436.15
IUPAC Name5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide
SMILESCc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)cc3)n3ncnc3n2)ccc1F
InChIInChI=1S/C22H18F2N6O2/c1-13-8-15(4-7-17(13)24)11-25-20(31)18-9-19(30-22(29-18)27-12-28-30)21(32)26-10-14-2-5-16(23)6-3-14/h2-9,12H,10-11H2,1H3,(H,25,31)(H,26,32)
InChIKeyWKUXIDCAOULJQA-UHFFFAOYSA-N
XLogP2.57
TPSA101.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.42
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

CID 5289110
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CID 5289109
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CID 15052873
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CID 127034964
CID 127034964
CID 155566604
CID 155566604
CID 1924550
CID 1924550
CID 3601477
CID 3601477
CID 11524891
CID 11524891
CID 46880018
CID 46880018
CID 46880019
CID 46880019
CID 58916818
CID 58916818

Frequently Asked Questions

What is the IUPAC name of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The IUPAC name of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide (CID 59461204) is 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide.
What is the SMILES notation for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The canonical SMILES for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(F)cc3)n3ncnc3n2)ccc1F.
What is the InChIKey of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
The InChIKey is WKUXIDCAOULJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F2N6O2/c1-13-8-15(4-7-17(13)24)11-25-20(31)18-9-19(30-22(29-18)27-12-28-30)21(32)26-10-14-2-5-16(23)6-3-14/h2-9,12H,10-11H2,1H3,(H,25,31)(H,26,32).
What are the key properties of 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide?
5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide has a molecular weight of 436.42 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[(4-fluoro-3-methylphenyl)methyl]-7-N-[(4-fluorophenyl)methyl]-[1,2,4]triazolo[1,5-a]pyrimidine-5,7-dicarboxamide is sourced from PubChem (CID 59461204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).