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

C29H33FN6O2 — CID 164869451

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

4-(5-azaspiro[2.4]heptan-5-ylmethyl)-6-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide (PubChem CID 164869451) has the molecular formula C29H33FN6O2 and a molecular weight of 516.62 g/mol. Its IUPAC name is 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-6-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-6-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide
• PubChem CID: 164869451
• Molecular Formula: C29H33FN6O2
• Molecular Weight: 516.62 g/mol
• Exact Mass: 516.26
• IUPAC Name: 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-6-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide
• SMILES: Cn1cnnc1[C@@H](F)C1(c2cccc(NC(=O)c3cc(CN4CCC5(CC5)C4)cc(C4CC4)n3)c2)COC1
• InChI: InChI=1S/C29H33FN6O2/c1-35-18-31-34-26(35)25(30)29(16-38-17-29)21-3-2-4-22(13-21)32-27(37)24-12-19(11-23(33-24)20-5-6-20)14-36-10-9-28(15-36)7-8-28/h2-4,11-13,18,20,25H,5-10,14-17H2,1H3,(H,32,37)/t25-/m1/s1
• InChIKey: VRIUQJQJYNDQLN-RUZDIDTESA-N
• XLogP: 4.30
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.62
LogP ≤ 5	4.30
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)-6-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide?

The IUPAC name of 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-6-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide (CID 164869451) is 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-6-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide.

What is the SMILES notation for 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-6-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide?

The canonical SMILES for 4-(5-azaspiro[2.4]heptan-5-ylmethyl)-6-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide is Cn1cnnc1[C@@H](F)C1(c2cccc(NC(=O)c3cc(CN4CCC5(CC5)C4)cc(C4CC4)n3)c2)COC1.

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

The InChIKey is VRIUQJQJYNDQLN-RUZDIDTESA-N. The full InChI is InChI=1S/C29H33FN6O2/c1-35-18-31-34-26(35)25(30)29(16-38-17-29)21-3-2-4-22(13-21)32-27(37)24-12-19(11-23(33-24)20-5-6-20)14-36-10-9-28(15-36)7-8-28/h2-4,11-13,18,20,25H,5-10,14-17H2,1H3,(H,32,37)/t25-/m1/s1.

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

4-(5-azaspiro[2.4]heptan-5-ylmethyl)-6-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide has a molecular weight of 516.62 g/mol, XLogP of 4.30, 8 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)-6-cyclopropyl-N-[3-[3-[(S)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 164869451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).