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

IUPAC5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2CN(c3ccc(CN4CCN(C5CC5)CC4)cc3)C3(CCC3)C2=O)cc1C(F)(F)F
InChIInChI=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
InChIKeyINIVQAFLBJQWHF-UHFFFAOYSA-N
MW510.56 g/mol
LogP3.99
Rot. Bonds5

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 Name5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
PubChem CID162606003
Molecular FormulaC27H29F3N6O
Molecular Weight510.56 g/mol
Exact Mass510.24
IUPAC Name5-[5-[4-[(4-cyclopropylpiperazin-1-yl)methyl]phenyl]-8-oxo-5,7-diazaspiro[3.4]octan-7-yl]-3-(trifluoromethyl)pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2CN(c3ccc(CN4CCN(C5CC5)CC4)cc3)C3(CCC3)C2=O)cc1C(F)(F)F
InChIInChI=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
InChIKeyINIVQAFLBJQWHF-UHFFFAOYSA-N
XLogP3.99
TPSA66.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.56
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).