7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C24H18ClFN6O — CID 135548894

About 7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135548894) has the molecular formula C24H18ClFN6O and a molecular weight of 460.90 g/mol. Its IUPAC name is 7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135548894
• Molecular Formula: C24H18ClFN6O
• Molecular Weight: 460.90 g/mol
• Exact Mass: 460.12
• IUPAC Name: 7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccnc2)C(c2ccc(Cl)cc2)n2nc(-c3ccc(F)cc3)nc2N1
• InChI: InChI=1S/C24H18ClFN6O/c1-14-20(23(33)29-19-3-2-12-27-13-19)21(15-4-8-17(25)9-5-15)32-24(28-14)30-22(31-32)16-6-10-18(26)11-7-16/h2-13,21H,1H3,(H,29,33)(H,28,30,31)
• InChIKey: QVXXJMJRJRHERZ-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	460.90
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135548894) is 7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccnc2)C(c2ccc(Cl)cc2)n2nc(-c3ccc(F)cc3)nc2N1.

What is the InChIKey of 7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is QVXXJMJRJRHERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClFN6O/c1-14-20(23(33)29-19-3-2-12-27-13-19)21(15-4-8-17(25)9-5-15)32-24(28-14)30-22(31-32)16-6-10-18(26)11-7-16/h2-13,21H,1H3,(H,29,33)(H,28,30,31).

What are the key properties of 7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 460.90 g/mol, XLogP of 5.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(4-chlorophenyl)-2-(4-fluorophenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135548894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).