4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

C27H29F3N6O2 — CID 164869406

About 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide

4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (PubChem CID 164869406) has the molecular formula C27H29F3N6O2 and a molecular weight of 526.56 g/mol. Its IUPAC name is 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-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-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide
• PubChem CID: 164869406
• Molecular Formula: C27H29F3N6O2
• Molecular Weight: 526.56 g/mol
• Exact Mass: 526.23
• IUPAC Name: 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-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(CN4CCC5(CC5)C4)cc(C(F)(F)F)n3)c2)COC1
• InChI: InChI=1S/C27H29F3N6O2/c1-35-17-31-34-23(35)12-26(15-38-16-26)19-3-2-4-20(11-19)32-24(37)21-9-18(10-22(33-21)27(28,29)30)13-36-8-7-25(14-36)5-6-25/h2-4,9-11,17H,5-8,12-16H2,1H3,(H,32,37)
• InChIKey: UWHWOBVQYNJDDQ-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.56
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-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-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide (CID 164869406) is 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-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-(5-azaspiro[2.4]heptan-5-ylmethyl)-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-(5-azaspiro[2.4]heptan-5-ylmethyl)-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(CN4CCC5(CC5)C4)cc(C(F)(F)F)n3)c2)COC1.

What is the InChIKey of 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

The InChIKey is UWHWOBVQYNJDDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O2/c1-35-17-31-34-23(35)12-26(15-38-16-26)19-3-2-4-20(11-19)32-24(37)21-9-18(10-22(33-21)27(28,29)30)13-36-8-7-25(14-36)5-6-25/h2-4,9-11,17H,5-8,12-16H2,1H3,(H,32,37).

What are the key properties of 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-N-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-(trifluoromethyl)pyridine-2-carboxamide?

4-(5-azaspiro[2.4]heptan-5-ylmethyl)-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 526.56 g/mol, XLogP of 3.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-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 164869406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).