3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

C25H24F3N3O2 — CID 93143162

IUPAC3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCc1cccc([C@@H]2c3cccn3CCN2C(=O)CC(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H24F3N3O2/c1-17-5-2-7-19(13-17)24-21-9-4-10-30(21)11-12-31(24)23(33)15-22(32)29-16-18-6-3-8-20(14-18)25(26,27)28/h2-10,13-14,24H,11-12,15-16H2,1H3,(H,29,32)/t24-/m1/s1
InChIKeyGBWBJBADSLKAJX-XMMPIXPASA-N
MW455.48 g/mol
LogP4.45
Rot. Bonds5

About 3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide

3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (PubChem CID 93143162) has the molecular formula C25H24F3N3O2 and a molecular weight of 455.48 g/mol. Its IUPAC name is 3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
PubChem CID93143162
Molecular FormulaC25H24F3N3O2
Molecular Weight455.48 g/mol
Exact Mass455.18
IUPAC Name3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
SMILESCc1cccc([C@@H]2c3cccn3CCN2C(=O)CC(=O)NCc2cccc(C(F)(F)F)c2)c1
InChIInChI=1S/C25H24F3N3O2/c1-17-5-2-7-19(13-17)24-21-9-4-10-30(21)11-12-31(24)23(33)15-22(32)29-16-18-6-3-8-20(14-18)25(26,27)28/h2-10,13-14,24H,11-12,15-16H2,1H3,(H,29,32)/t24-/m1/s1
InChIKeyGBWBJBADSLKAJX-XMMPIXPASA-N
XLogP4.45
TPSA54.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

4-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 25070122
4-[(1R)-1-(4-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93305104
3-[1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-propan-2-ylpropanamide
CID 24711887
4-[(1R)-1-(2-chlorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 93143154
3-(3-methylphenyl)-1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)propan-1-one
CID 134054526
N-(3,4-dimethylphenyl)-4-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-4-oxobutanamide
CID 93304963
(3-fluorophenyl)-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methanone
CID 93115169
N-benzyl-1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carboxamide
CID 4201134
N-(2-methoxyethyl)-2-[1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]acetamide
CID 42812277
N-ethyl-N-[2-[(1S)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-oxoethyl]cyclobutanecarboxamide
CID 11922831
[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 4526644
1-[1-(3-fluorophenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-phenylpropan-1-one
CID 4104891

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The IUPAC name of 3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide (CID 93143162) is 3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide.
What is the SMILES notation for 3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The canonical SMILES for 3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is Cc1cccc([C@@H]2c3cccn3CCN2C(=O)CC(=O)NCc2cccc(C(F)(F)F)c2)c1.
What is the InChIKey of 3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
The InChIKey is GBWBJBADSLKAJX-XMMPIXPASA-N. The full InChI is InChI=1S/C25H24F3N3O2/c1-17-5-2-7-19(13-17)24-21-9-4-10-30(21)11-12-31(24)23(33)15-22(32)29-16-18-6-3-8-20(14-18)25(26,27)28/h2-10,13-14,24H,11-12,15-16H2,1H3,(H,29,32)/t24-/m1/s1.
What are the key properties of 3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide?
3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide has a molecular weight of 455.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-(3-methylphenyl)-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-3-oxo-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide is sourced from PubChem (CID 93143162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).