5-[3-[6-cyano-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N,N,N'-trimethylspiro[2.3]hexane-5-carboximidamide

C25H24F3N5O — CID 166079414

IUPAC5-[3-[6-cyano-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N,N,N'-trimethylspiro[2.3]hexane-5-carboximidamide
SMILESC/N=C(\N(C)C)C1(c2cccc(-n3cc4c(C(F)(F)F)cc(C#N)cn4c3=O)c2)CC2(CC2)C1
InChIInChI=1S/C25H24F3N5O/c1-30-21(31(2)3)24(14-23(15-24)7-8-23)17-5-4-6-18(10-17)32-13-20-19(25(26,27)28)9-16(11-29)12-33(20)22(32)34/h4-6,9-10,12-13H,7-8,14-15H2,1-3H3/b30-21-
InChIKeyXJVWCDNOUQLCTK-OFWBYEQRSA-N
MW467.50 g/mol
LogP4.38
Rot. Bonds3

About 5-[3-[6-cyano-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N,N,N'-trimethylspiro[2.3]hexane-5-carboximidamide

5-[3-[6-cyano-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N,N,N'-trimethylspiro[2.3]hexane-5-carboximidamide (PubChem CID 166079414) has the molecular formula C25H24F3N5O and a molecular weight of 467.50 g/mol. Its IUPAC name is 5-[3-[6-cyano-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N,N,N'-trimethylspiro[2.3]hexane-5-carboximidamide.

Molecular Properties

Compound Name5-[3-[6-cyano-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N,N,N'-trimethylspiro[2.3]hexane-5-carboximidamide
PubChem CID166079414
Molecular FormulaC25H24F3N5O
Molecular Weight467.50 g/mol
Exact Mass467.19
IUPAC Name5-[3-[6-cyano-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N,N,N'-trimethylspiro[2.3]hexane-5-carboximidamide
SMILESC/N=C(\N(C)C)C1(c2cccc(-n3cc4c(C(F)(F)F)cc(C#N)cn4c3=O)c2)CC2(CC2)C1
InChIInChI=1S/C25H24F3N5O/c1-30-21(31(2)3)24(14-23(15-24)7-8-23)17-5-4-6-18(10-17)32-13-20-19(25(26,27)28)9-16(11-29)12-33(20)22(32)34/h4-6,9-10,12-13H,7-8,14-15H2,1-3H3/b30-21-
InChIKeyXJVWCDNOUQLCTK-OFWBYEQRSA-N
XLogP4.38
TPSA65.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.50
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-cyano-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N,N,N'-trimethylspiro[2.3]hexane-5-carboximidamide?
The IUPAC name of 5-[3-[6-cyano-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N,N,N'-trimethylspiro[2.3]hexane-5-carboximidamide (CID 166079414) is 5-[3-[6-cyano-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N,N,N'-trimethylspiro[2.3]hexane-5-carboximidamide.
What is the SMILES notation for 5-[3-[6-cyano-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N,N,N'-trimethylspiro[2.3]hexane-5-carboximidamide?
The canonical SMILES for 5-[3-[6-cyano-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N,N,N'-trimethylspiro[2.3]hexane-5-carboximidamide is C/N=C(\N(C)C)C1(c2cccc(-n3cc4c(C(F)(F)F)cc(C#N)cn4c3=O)c2)CC2(CC2)C1.
What is the InChIKey of 5-[3-[6-cyano-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N,N,N'-trimethylspiro[2.3]hexane-5-carboximidamide?
The InChIKey is XJVWCDNOUQLCTK-OFWBYEQRSA-N. The full InChI is InChI=1S/C25H24F3N5O/c1-30-21(31(2)3)24(14-23(15-24)7-8-23)17-5-4-6-18(10-17)32-13-20-19(25(26,27)28)9-16(11-29)12-33(20)22(32)34/h4-6,9-10,12-13H,7-8,14-15H2,1-3H3/b30-21-.
What are the key properties of 5-[3-[6-cyano-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N,N,N'-trimethylspiro[2.3]hexane-5-carboximidamide?
5-[3-[6-cyano-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N,N,N'-trimethylspiro[2.3]hexane-5-carboximidamide has a molecular weight of 467.50 g/mol, XLogP of 4.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[6-cyano-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N,N,N'-trimethylspiro[2.3]hexane-5-carboximidamide is sourced from PubChem (CID 166079414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).