N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide

C36H40FN5O2 — CID 177196944

About N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide

N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide (PubChem CID 177196944) has the molecular formula C36H40FN5O2 and a molecular weight of 593.75 g/mol. Its IUPAC name is N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide
• PubChem CID: 177196944
• Molecular Formula: C36H40FN5O2
• Molecular Weight: 593.75 g/mol
• Exact Mass: 593.32
• IUPAC Name: N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide
• SMILES: C[C@@H](NC(=O)c1cncc(N2CCN(C(=O)C3CCC3)CC2)c1)c1ccc(C(=C2CC3(CNC3)C2)c2ccc(F)cc2)cc1
• InChI: InChI=1S/C36H40FN5O2/c1-24(40-34(43)29-17-32(21-38-20-29)41-13-15-42(16-14-41)35(44)28-3-2-4-28)25-5-7-26(8-6-25)33(27-9-11-31(37)12-10-27)30-18-36(19-30)22-39-23-36/h5-12,17,20-21,24,28,39H,2-4,13-16,18-19,22-23H2,1H3,(H,40,43)/t24-/m1/s1
• InChIKey: CAJVAORRCPYMDV-XMMPIXPASA-N
• XLogP: 5.35
• TPSA: 77.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.75
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide?

The IUPAC name of N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide (CID 177196944) is N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-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-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide?

The canonical SMILES for N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide is C[C@@H](NC(=O)c1cncc(N2CCN(C(=O)C3CCC3)CC2)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-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide?

The InChIKey is CAJVAORRCPYMDV-XMMPIXPASA-N. The full InChI is InChI=1S/C36H40FN5O2/c1-24(40-34(43)29-17-32(21-38-20-29)41-13-15-42(16-14-41)35(44)28-3-2-4-28)25-5-7-26(8-6-25)33(27-9-11-31(37)12-10-27)30-18-36(19-30)22-39-23-36/h5-12,17,20-21,24,28,39H,2-4,13-16,18-19,22-23H2,1H3,(H,40,43)/t24-/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-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide?

N-[(1R)-1-[4-[2-azaspiro[3.3]heptan-6-ylidene-(4-fluorophenyl)methyl]phenyl]ethyl]-5-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide has a molecular weight of 593.75 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-[4-(cyclobutanecarbonyl)piperazin-1-yl]pyridine-3-carboxamide is sourced from PubChem (CID 177196944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).