2-[1-[(2,2-difluorocyclopropyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide

C16H17F2N7O2S — CID 66661417

About 2-[1-[(2,2-difluorocyclopropyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide

2-[1-[(2,2-difluorocyclopropyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide (PubChem CID 66661417) has the molecular formula C16H17F2N7O2S and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[1-[(2,2-difluorocyclopropyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: 2-[1-[(2,2-difluorocyclopropyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide
• PubChem CID: 66661417
• Molecular Formula: C16H17F2N7O2S
• Molecular Weight: 409.42 g/mol
• Exact Mass: 409.11
• IUPAC Name: 2-[1-[(2,2-difluorocyclopropyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide
• SMILES: Cc1nc(-n2cnn(CC3CC3(F)F)c2=O)sc1C(=O)NCc1ccn(C)n1
• InChI: InChI=1S/C16H17F2N7O2S/c1-9-12(13(26)19-6-11-3-4-23(2)22-11)28-14(21-9)24-8-20-25(15(24)27)7-10-5-16(10,17)18/h3-4,8,10H,5-7H2,1-2H3,(H,19,26)
• InChIKey: NKPRJXDVJVISPF-UHFFFAOYSA-N
• XLogP: 1.12
• TPSA: 99.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	409.42
LogP ≤ 5	1.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2,2-difluorocyclopropyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide?

The IUPAC name of 2-[1-[(2,2-difluorocyclopropyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide (CID 66661417) is 2-[1-[(2,2-difluorocyclopropyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide.

What is the SMILES notation for 2-[1-[(2,2-difluorocyclopropyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide?

The canonical SMILES for 2-[1-[(2,2-difluorocyclopropyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide is Cc1nc(-n2cnn(CC3CC3(F)F)c2=O)sc1C(=O)NCc1ccn(C)n1.

What is the InChIKey of 2-[1-[(2,2-difluorocyclopropyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide?

The InChIKey is NKPRJXDVJVISPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17F2N7O2S/c1-9-12(13(26)19-6-11-3-4-23(2)22-11)28-14(21-9)24-8-20-25(15(24)27)7-10-5-16(10,17)18/h3-4,8,10H,5-7H2,1-2H3,(H,19,26).

What are the key properties of 2-[1-[(2,2-difluorocyclopropyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide?

2-[1-[(2,2-difluorocyclopropyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 1.12, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(2,2-difluorocyclopropyl)methyl]-5-oxo-1,2,4-triazol-4-yl]-4-methyl-N-[(1-methylpyrazol-3-yl)methyl]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 66661417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).