5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile

C23H20F3N5O3 — CID 142258523

IUPAC5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)[C@@H]3[C@H](C)N(C(=O)c4ccccc4C(F)(F)F)C[C@@H](C)N3C2=O)cnc1C#N
InChIInChI=1S/C23H20F3N5O3/c1-12-8-15(10-28-18(12)9-27)31-21(33)19-14(3)29(11-13(2)30(19)22(31)34)20(32)16-6-4-5-7-17(16)23(24,25)26/h4-8,10,13-14,19H,11H2,1-3H3/t13-,14+,19+/m1/s1
InChIKeyPRXWKMDSINYXQI-TYILLQQXSA-N
MW471.44 g/mol
LogP3.35
Rot. Bonds2

About 5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile

5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile (PubChem CID 142258523) has the molecular formula C23H20F3N5O3 and a molecular weight of 471.44 g/mol. Its IUPAC name is 5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile
PubChem CID142258523
Molecular FormulaC23H20F3N5O3
Molecular Weight471.44 g/mol
Exact Mass471.15
IUPAC Name5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile
SMILESCc1cc(N2C(=O)[C@@H]3[C@H](C)N(C(=O)c4ccccc4C(F)(F)F)C[C@@H](C)N3C2=O)cnc1C#N
InChIInChI=1S/C23H20F3N5O3/c1-12-8-15(10-28-18(12)9-27)31-21(33)19-14(3)29(11-13(2)30(19)22(31)34)20(32)16-6-4-5-7-17(16)23(24,25)26/h4-8,10,13-14,19H,11H2,1-3H3/t13-,14+,19+/m1/s1
InChIKeyPRXWKMDSINYXQI-TYILLQQXSA-N
XLogP3.35
TPSA97.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.44
LogP ≤ 53.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile?
The IUPAC name of 5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile (CID 142258523) is 5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile.
What is the SMILES notation for 5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile?
The canonical SMILES for 5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile is Cc1cc(N2C(=O)[C@@H]3[C@H](C)N(C(=O)c4ccccc4C(F)(F)F)C[C@@H](C)N3C2=O)cnc1C#N.
What is the InChIKey of 5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile?
The InChIKey is PRXWKMDSINYXQI-TYILLQQXSA-N. The full InChI is InChI=1S/C23H20F3N5O3/c1-12-8-15(10-28-18(12)9-27)31-21(33)19-14(3)29(11-13(2)30(19)22(31)34)20(32)16-6-4-5-7-17(16)23(24,25)26/h4-8,10,13-14,19H,11H2,1-3H3/t13-,14+,19+/m1/s1.
What are the key properties of 5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile?
5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile has a molecular weight of 471.44 g/mol, XLogP of 3.35, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5R,8S,8aS)-5,8-dimethyl-1,3-dioxo-7-[2-(trifluoromethyl)benzoyl]-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-3-methylpyridine-2-carbonitrile is sourced from PubChem (CID 142258523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).