2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide

C24H22F3N7O3S — CID 3836472

About 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide

2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide (PubChem CID 3836472) has the molecular formula C24H22F3N7O3S and a molecular weight of 545.55 g/mol. Its IUPAC name is 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
• PubChem CID: 3836472
• Molecular Formula: C24H22F3N7O3S
• Molecular Weight: 545.55 g/mol
• Exact Mass: 545.15
• IUPAC Name: 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide
• SMILES: Cc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)Nc5cccc(OC(F)(F)F)c5)cs4)CC3)c(C)n2n1
• InChI: InChI=1S/C24H22F3N7O3S/c1-13-10-19-30-31-20(14(2)34(19)32-13)23(36)33-8-6-15(7-9-33)22-29-18(12-38-22)21(35)28-16-4-3-5-17(11-16)37-24(25,26)27/h3-5,10-12,15H,6-9H2,1-2H3,(H,28,35)
• InChIKey: ICXRXJSBQMNAMQ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 114.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.55
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide (CID 3836472) is 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide is Cc1cc2nnc(C(=O)N3CCC(c4nc(C(=O)Nc5cccc(OC(F)(F)F)c5)cs4)CC3)c(C)n2n1.

What is the InChIKey of 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?

The InChIKey is ICXRXJSBQMNAMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N7O3S/c1-13-10-19-30-31-20(14(2)34(19)32-13)23(36)33-8-6-15(7-9-33)22-29-18(12-38-22)21(35)28-16-4-3-5-17(11-16)37-24(25,26)27/h3-5,10-12,15H,6-9H2,1-2H3,(H,28,35).

What are the key properties of 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide?

2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide has a molecular weight of 545.55 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-(4,7-dimethylpyrazolo[5,1-c][1,2,4]triazine-3-carbonyl)piperidin-4-yl]-N-[3-(trifluoromethoxy)phenyl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 3836472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).