3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbaldehyde

About 3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbaldehyde

3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbaldehyde (PubChem CID 172597272) has the molecular formula C27H25ClF3N5O3 and a molecular weight of 559.98 g/mol. Its IUPAC name is 3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbaldehyde.

Molecular Properties

Compound Name	3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbaldehyde
PubChem CID	172597272
Molecular Formula	C27H25ClF3N5O3
Molecular Weight	559.98 g/mol
Exact Mass	559.16
IUPAC Name	3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbaldehyde
SMILES	CCOc1ncccc1-c1ccc(N2CCN3C(=O)N(c4ccc(Cl)cc4C(F)(F)F)CC3(C)C2)c(C=O)n1
InChI	InChI=1S/C27H25ClF3N5O3/c1-3-39-24-18(5-4-10-32-24)20-7-9-23(21(14-37)33-20)34-11-12-36-25(38)35(16-26(36,2)15-34)22-8-6-17(28)13-19(22)27(29,30)31/h4-10,13-14H,3,11-12,15-16H2,1-2H3
InChIKey	KDVJRSOKMFBSOX-UHFFFAOYSA-N
XLogP	5.55
TPSA	78.87 Å²
H-Bond Donors
H-Bond Acceptors	6
Rotatable Bonds	6
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.98
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbaldehyde?

The IUPAC name of 3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbaldehyde (CID 172597272) is 3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbaldehyde.

What is the SMILES notation for 3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbaldehyde?

The canonical SMILES for 3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbaldehyde is CCOc1ncccc1-c1ccc(N2CCN3C(=O)N(c4ccc(Cl)cc4C(F)(F)F)CC3(C)C2)c(C=O)n1.

What is the InChIKey of 3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbaldehyde?

The InChIKey is KDVJRSOKMFBSOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O3/c1-3-39-24-18(5-4-10-32-24)20-7-9-23(21(14-37)33-20)34-11-12-36-25(38)35(16-26(36,2)15-34)22-8-6-17(28)13-19(22)27(29,30)31/h4-10,13-14H,3,11-12,15-16H2,1-2H3.

What are the key properties of 3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbaldehyde?

3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbaldehyde has a molecular weight of 559.98 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-chloro-2-(trifluoromethyl)phenyl]-8a-methyl-3-oxo-1,5,6,8-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-6-(2-ethoxy-3-pyridinyl)pyridine-2-carbaldehyde is sourced from PubChem (CID 172597272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).