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

C21H20F4N6O2 — CID 164869475

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

4-(aminomethyl)-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164869475) has the molecular formula C21H20F4N6O2 and a molecular weight of 464.42 g/mol. Its IUPAC name is 4-(aminomethyl)-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(aminomethyl)-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 164869475
• Molecular Formula: C21H20F4N6O2
• Molecular Weight: 464.42 g/mol
• Exact Mass: 464.16
• IUPAC Name: 4-(aminomethyl)-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• SMILES: Cn1cnnc1[C@@H](F)C1(c2cccc(NC(=O)c3cc(CN)cc(C(F)(F)F)n3)c2)COC1
• InChI: InChI=1S/C21H20F4N6O2/c1-31-11-27-30-18(31)17(22)20(9-33-10-20)13-3-2-4-14(7-13)28-19(32)15-5-12(8-26)6-16(29-15)21(23,24)25/h2-7,11,17H,8-10,26H2,1H3,(H,28,32)/t17-/m1/s1
• InChIKey: HAXZXLAWHRTURH-QGZVFWFLSA-N
• XLogP: 2.92
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	464.42
LogP ≤ 5	2.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-(aminomethyl)-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 164869475) is 4-(aminomethyl)-N-[3-[3-[(S)-fluoro-(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-(aminomethyl)-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The canonical SMILES for 4-(aminomethyl)-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is Cn1cnnc1[C@@H](F)C1(c2cccc(NC(=O)c3cc(CN)cc(C(F)(F)F)n3)c2)COC1.

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

The InChIKey is HAXZXLAWHRTURH-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H20F4N6O2/c1-31-11-27-30-18(31)17(22)20(9-33-10-20)13-3-2-4-14(7-13)28-19(32)15-5-12(8-26)6-16(29-15)21(23,24)25/h2-7,11,17H,8-10,26H2,1H3,(H,28,32)/t17-/m1/s1.

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

4-(aminomethyl)-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide has a molecular weight of 464.42 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(aminomethyl)-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide is sourced from PubChem (CID 164869475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).