3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylbutanimidamide

C27H31F3N6O — CID 171510520

IUPAC3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylbutanimidamide
SMILES[H]/N=C(/CC(C)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)N(C)/C=N/[H]
InChIInChI=1S/C27H31F3N6O/c1-18(10-24(32)33(2)17-31)20-4-3-5-21(12-20)35-15-23-22(27(28,29)30)11-19(14-36(23)25(35)37)13-34-9-8-26(16-34)6-7-26/h3-5,11-12,14-15,17-18,31-32H,6-10,13,16H2,1-2H3/b31-17+,32-24-
InChIKeyUCXCYSNODYEMPH-CJJHZNSISA-N
MW512.58 g/mol
LogP5.10
Rot. Bonds7

About 3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylbutanimidamide

3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylbutanimidamide (PubChem CID 171510520) has the molecular formula C27H31F3N6O and a molecular weight of 512.58 g/mol. Its IUPAC name is 3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylbutanimidamide.

Molecular Properties

Compound Name3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylbutanimidamide
PubChem CID171510520
Molecular FormulaC27H31F3N6O
Molecular Weight512.58 g/mol
Exact Mass512.25
IUPAC Name3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylbutanimidamide
SMILES[H]/N=C(/CC(C)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)N(C)/C=N/[H]
InChIInChI=1S/C27H31F3N6O/c1-18(10-24(32)33(2)17-31)20-4-3-5-21(12-20)35-15-23-22(27(28,29)30)11-19(14-36(23)25(35)37)13-34-9-8-26(16-34)6-7-26/h3-5,11-12,14-15,17-18,31-32H,6-10,13,16H2,1-2H3/b31-17+,32-24-
InChIKeyUCXCYSNODYEMPH-CJJHZNSISA-N
XLogP5.10
TPSA80.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.58
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylbutanimidamide?
The IUPAC name of 3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylbutanimidamide (CID 171510520) is 3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylbutanimidamide.
What is the SMILES notation for 3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylbutanimidamide?
The canonical SMILES for 3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylbutanimidamide is [H]/N=C(/CC(C)c1cccc(-n2cc3c(C(F)(F)F)cc(CN4CCC5(CC5)C4)cn3c2=O)c1)N(C)/C=N/[H].
What is the InChIKey of 3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylbutanimidamide?
The InChIKey is UCXCYSNODYEMPH-CJJHZNSISA-N. The full InChI is InChI=1S/C27H31F3N6O/c1-18(10-24(32)33(2)17-31)20-4-3-5-21(12-20)35-15-23-22(27(28,29)30)11-19(14-36(23)25(35)37)13-34-9-8-26(16-34)6-7-26/h3-5,11-12,14-15,17-18,31-32H,6-10,13,16H2,1-2H3/b31-17+,32-24-.
What are the key properties of 3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylbutanimidamide?
3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylbutanimidamide has a molecular weight of 512.58 g/mol, XLogP of 5.10, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-(5-azaspiro[2.4]heptan-5-ylmethyl)-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]-N-methanimidoyl-N-methylbutanimidamide is sourced from PubChem (CID 171510520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).