4-(2-amino-2-oxoethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C22H21F3N6O3 — CID 164869472

About 4-(2-amino-2-oxoethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

4-(2-amino-2-oxoethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164869472) has the molecular formula C22H21F3N6O3 and a molecular weight of 474.44 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(2-amino-2-oxoethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 164869472
• Molecular Formula: C22H21F3N6O3
• Molecular Weight: 474.44 g/mol
• Exact Mass: 474.16
• IUPAC Name: 4-(2-amino-2-oxoethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CC(N)=O)cc(C(F)(F)F)n3)c2)COC1
• InChI: InChI=1S/C22H21F3N6O3/c1-31-12-27-30-19(31)9-21(10-34-11-21)14-3-2-4-15(8-14)28-20(33)16-5-13(7-18(26)32)6-17(29-16)22(23,24)25/h2-6,8,12H,7,9-11H2,1H3,(H2,26,32)(H,28,33)
• InChIKey: BWOFLRZEFUMPRU-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 125.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	474.44
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The IUPAC name of 4-(2-amino-2-oxoethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 164869472) is 4-(2-amino-2-oxoethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

What is the SMILES notation for 4-(2-amino-2-oxoethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for 4-(2-amino-2-oxoethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cn1cnnc1CC1(c2cccc(NC(=O)c3cc(CC(N)=O)cc(C(F)(F)F)n3)c2)COC1.

What is the InChIKey of 4-(2-amino-2-oxoethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is BWOFLRZEFUMPRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O3/c1-31-12-27-30-19(31)9-21(10-34-11-21)14-3-2-4-15(8-14)28-20(33)16-5-13(7-18(26)32)6-17(29-16)22(23,24)25/h2-6,8,12H,7,9-11H2,1H3,(H2,26,32)(H,28,33).

What are the key properties of 4-(2-amino-2-oxoethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

4-(2-amino-2-oxoethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 474.44 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2-amino-2-oxoethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164869472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).