[[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide

C23H19F3N6O2 — CID 16662651

IUPAC[[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide
SMILESCOc1ccccc1/C(=N\C#N)N1CCN2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@@H]2C1
InChIInChI=1S/C23H19F3N6O2/c1-34-20-5-3-2-4-18(20)21(29-14-28)30-8-9-31-17(12-30)13-32(22(31)33)16-7-6-15(11-27)19(10-16)23(24,25)26/h2-7,10,17H,8-9,12-13H2,1H3/b29-21+/t17-/m0/s1
InChIKeyQQQPGQURCLNXPU-QJFNKMOXSA-N
MW468.44 g/mol
LogP3.44
Rot. Bonds3

About [[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide

[[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide (PubChem CID 16662651) has the molecular formula C23H19F3N6O2 and a molecular weight of 468.44 g/mol. Its IUPAC name is [[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide.

Molecular Properties

Compound Name[[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide
PubChem CID16662651
Molecular FormulaC23H19F3N6O2
Molecular Weight468.44 g/mol
Exact Mass468.15
IUPAC Name[[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide
SMILESCOc1ccccc1/C(=N\C#N)N1CCN2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@@H]2C1
InChIInChI=1S/C23H19F3N6O2/c1-34-20-5-3-2-4-18(20)21(29-14-28)30-8-9-31-17(12-30)13-32(22(31)33)16-7-6-15(11-27)19(10-16)23(24,25)26/h2-7,10,17H,8-9,12-13H2,1H3/b29-21+/t17-/m0/s1
InChIKeyQQQPGQURCLNXPU-QJFNKMOXSA-N
XLogP3.44
TPSA95.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.44
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-N-[(4-fluorophenyl)methyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazine-7-carboxamide
CID 16662709
4-(3-amino-2-oxopyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 65483019
[1-[4-cyano-3-(trifluoromethyl)phenyl]-5-oxopyrrolidin-3-yl] carbamate
CID 175472038
4-(2-oxo-4-sulfanylpyrrolidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 168709881
4-[2-oxo-4-(sulfanylmethyl)pyrrolidin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168671479
methyl 4-[(2R,5S)-3-[4-cyano-3-(trifluoromethyl)phenyl]-2-methyl-1,3-oxazolidine-5-carbonyl]piperazine-1-carboxylate
CID 126611094
4-[4-(2-methyl-2-phenylpropanoyl)piperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 56554166
(4R)-3-[4-cyano-3-(trifluoromethyl)phenyl]-1-methyl-2-oxoimidazolidine-4-carboxylic acid
CID 67130092
4-[(3R)-4-(4-hydroxyphenyl)-3-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 168992767
4-(4-hydroxy-3,3-dimethylpiperidin-1-yl)-2-(trifluoromethyl)benzonitrile
CID 138991932
4-[(2S)-2-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 169220753
4-[2-(aminomethyl)-4-methylpiperazin-1-yl]-2-(trifluoromethyl)benzonitrile
CID 80507061

Frequently Asked Questions

What is the IUPAC name of [[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide?
The IUPAC name of [[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide (CID 16662651) is [[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide.
What is the SMILES notation for [[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide?
The canonical SMILES for [[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide is COc1ccccc1/C(=N\C#N)N1CCN2C(=O)N(c3ccc(C#N)c(C(F)(F)F)c3)C[C@@H]2C1.
What is the InChIKey of [[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide?
The InChIKey is QQQPGQURCLNXPU-QJFNKMOXSA-N. The full InChI is InChI=1S/C23H19F3N6O2/c1-34-20-5-3-2-4-18(20)21(29-14-28)30-8-9-31-17(12-30)13-32(22(31)33)16-7-6-15(11-27)19(10-16)23(24,25)26/h2-7,10,17H,8-9,12-13H2,1H3/b29-21+/t17-/m0/s1.
What are the key properties of [[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide?
[[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide has a molecular weight of 468.44 g/mol, XLogP of 3.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [[(8aS)-2-[4-cyano-3-(trifluoromethyl)phenyl]-3-oxo-5,6,8,8a-tetrahydro-1H-imidazo[1,5-a]pyrazin-7-yl]-(2-methoxyphenyl)methylidene]cyanamide is sourced from PubChem (CID 16662651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).