5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

C27H29F3N6O — CID 162606003

About 5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile

5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (PubChem CID 162606003) has the molecular formula C27H29F3N6O and a molecular weight of 510.56 g/mol. Its IUPAC name is 5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• PubChem CID: 162606003
• Molecular Formula: C27H29F3N6O
• Molecular Weight: 510.56 g/mol
• Exact Mass: 510.24
• IUPAC Name: 5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
• SMILES: N#Cc1ncc(N2CN(c3ccc(CN4CCN(C5CC5)CC4)cc3)C3(CCC3)C2=O)cc1C(F)(F)F
• InChI: InChI=1S/C27H29F3N6O/c28-27(29,30)23-14-22(16-32-24(23)15-31)35-18-36(26(25(35)37)8-1-9-26)21-4-2-19(3-5-21)17-33-10-12-34(13-11-33)20-6-7-20/h2-5,14,16,20H,1,6-13,17-18H2
• InChIKey: INIVQAFLBJQWHF-UHFFFAOYSA-N
• XLogP: 3.99
• TPSA: 66.71 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	510.56
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The IUPAC name of 5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile (CID 162606003) is 5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile.

What is the SMILES notation for 5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The canonical SMILES for 5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is N#Cc1ncc(N2CN(c3ccc(CN4CCN(C5CC5)CC4)cc3)C3(CCC3)C2=O)cc1C(F)(F)F.

What is the InChIKey of 5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

The InChIKey is INIVQAFLBJQWHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F3N6O/c28-27(29,30)23-14-22(16-32-24(23)15-31)35-18-36(26(25(35)37)8-1-9-26)21-4-2-19(3-5-21)17-33-10-12-34(13-11-33)20-6-7-20/h2-5,14,16,20H,1,6-13,17-18H2.

What are the key properties of 5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile?

5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile has a molecular weight of 510.56 g/mol, XLogP of 3.99, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile is sourced from PubChem (CID 162606003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).