N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide

C34H36FN3O2 — CID 177196803

About N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide

N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide (PubChem CID 177196803) has the molecular formula C34H36FN3O2 and a molecular weight of 537.68 g/mol. Its IUPAC name is N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide
• PubChem CID: 177196803
• Molecular Formula: C34H36FN3O2
• Molecular Weight: 537.68 g/mol
• Exact Mass: 537.28
• IUPAC Name: N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1cncc(OC2CC3(CCC3)C2)c1)c1ccc(C(=C2CC3(CNC3)C2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C34H36FN3O2/c1-22(38-32(39)26-13-29(19-36-18-26)40-30-16-33(17-30)11-2-12-33)23-3-5-24(6-4-23)31(25-7-9-28(35)10-8-25)27-14-34(15-27)20-37-21-34/h3-10,13,18-19,22,30,37H,2,11-12,14-17,20-21H2,1H3,(H,38,39)/t22-/m1/s1
• InChIKey: UTIPWORSPHZFIA-JOCHJYFZSA-N
• XLogP: 6.61
• TPSA: 63.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.68
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide?

The IUPAC name of N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide (CID 177196803) is N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide.

What is the SMILES notation for N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide is C[C@@H](NC(=O)c1cncc(OC2CC3(CCC3)C2)c1)c1ccc(C(=C2CC3(CNC3)C2)c2ccc(F)cc2)cc1.

What is the InChIKey of N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide?

The InChIKey is UTIPWORSPHZFIA-JOCHJYFZSA-N. The full InChI is InChI=1S/C34H36FN3O2/c1-22(38-32(39)26-13-29(19-36-18-26)40-30-16-33(17-30)11-2-12-33)23-3-5-24(6-4-23)31(25-7-9-28(35)10-8-25)27-14-34(15-27)20-37-21-34/h3-10,13,18-19,22,30,37H,2,11-12,14-17,20-21H2,1H3,(H,38,39)/t22-/m1/s1.

What are the key properties of N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide?

N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide has a molecular weight of 537.68 g/mol, XLogP of 6.61, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-spiro[3.3]heptan-2-yloxypyridine-3-carboxamide is sourced from PubChem (CID 177196803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).