3-(3,4-dimethylphenyl)-7-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]-hydroxymethyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

C24H24FN3O2 — CID 156738587

IUPAC3-(3,4-dimethylphenyl)-7-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]-hydroxymethyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCc1ccc(-c2cn3cc(C(O)N[C@H](C)c4ccc(F)cc4)cc3c(=O)[nH]2)cc1C
InChIInChI=1S/C24H24FN3O2/c1-14-4-5-18(10-15(14)2)21-13-28-12-19(11-22(28)24(30)27-21)23(29)26-16(3)17-6-8-20(25)9-7-17/h4-13,16,23,26,29H,1-3H3,(H,27,30)/t16-,23?/m1/s1
InChIKeyYDUKCQBGXVZOGW-ADRQNKRLSA-N
MW405.47 g/mol
LogP4.39
Rot. Bonds5

About 3-(3,4-dimethylphenyl)-7-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]-hydroxymethyl]-2H-pyrrolo[1,2-a]pyrazin-1-one

3-(3,4-dimethylphenyl)-7-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]-hydroxymethyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 156738587) has the molecular formula C24H24FN3O2 and a molecular weight of 405.47 g/mol. Its IUPAC name is 3-(3,4-dimethylphenyl)-7-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]-hydroxymethyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name3-(3,4-dimethylphenyl)-7-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]-hydroxymethyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID156738587
Molecular FormulaC24H24FN3O2
Molecular Weight405.47 g/mol
Exact Mass405.19
IUPAC Name3-(3,4-dimethylphenyl)-7-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]-hydroxymethyl]-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCc1ccc(-c2cn3cc(C(O)N[C@H](C)c4ccc(F)cc4)cc3c(=O)[nH]2)cc1C
InChIInChI=1S/C24H24FN3O2/c1-14-4-5-18(10-15(14)2)21-13-28-12-19(11-22(28)24(30)27-21)23(29)26-16(3)17-6-8-20(25)9-7-17/h4-13,16,23,26,29H,1-3H3,(H,27,30)/t16-,23?/m1/s1
InChIKeyYDUKCQBGXVZOGW-ADRQNKRLSA-N
XLogP4.39
TPSA69.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 54.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-propan-2-yl-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 156653393
6-(3,4-dihydro-1H-isochromen-7-yl)-N-[1-(4-fluorophenyl)ethyl]-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 175114253
3-(4-methoxyphenyl)-7-methyl-2H-pyrrolo[1,2-a]pyrazin-1-one
CID 143881274
6-(3,4-dimethylphenyl)-N-[(1R)-1-(4-fluorophenyl)-3-hydroxypropyl]-4-oxo-3-(trifluoromethyl)-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 156653298
6-(3,4-dimethylphenyl)-N-(2-hydroxy-2-methyl-1-phenylpropyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 175114831
3-[[(1R)-1-(4-fluorophenyl)ethyl]amino]butan-2-ol
CID 81347681
(2S)-2-[[5-(3,4-dimethylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-[(1S)-1-(4-fluorophenyl)ethyl]propanamide
CID 7805609
N-[1-(3,5-dichlorophenoxy)propan-2-yl]-6-(3,4-dimethylphenyl)-4-oxo-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 147411509
(1R)-1-(4-fluorophenyl)-N-[1-(2,4,6-trimethylphenyl)ethyl]ethanamine
CID 81351118
methyl 2-[1-(4-fluorophenyl)ethylamino]propanoate
CID 60677237
(1R)-N-[(3,4-dimethylphenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 81347067
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-oxo-6-quinolin-2-yl-5H-pyrazolo[1,5-a]pyrazine-2-carboxamide
CID 156653381

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylphenyl)-7-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]-hydroxymethyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 3-(3,4-dimethylphenyl)-7-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]-hydroxymethyl]-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 156738587) is 3-(3,4-dimethylphenyl)-7-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]-hydroxymethyl]-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 3-(3,4-dimethylphenyl)-7-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]-hydroxymethyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 3-(3,4-dimethylphenyl)-7-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]-hydroxymethyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is Cc1ccc(-c2cn3cc(C(O)N[C@H](C)c4ccc(F)cc4)cc3c(=O)[nH]2)cc1C.
What is the InChIKey of 3-(3,4-dimethylphenyl)-7-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]-hydroxymethyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is YDUKCQBGXVZOGW-ADRQNKRLSA-N. The full InChI is InChI=1S/C24H24FN3O2/c1-14-4-5-18(10-15(14)2)21-13-28-12-19(11-22(28)24(30)27-21)23(29)26-16(3)17-6-8-20(25)9-7-17/h4-13,16,23,26,29H,1-3H3,(H,27,30)/t16-,23?/m1/s1.
What are the key properties of 3-(3,4-dimethylphenyl)-7-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]-hydroxymethyl]-2H-pyrrolo[1,2-a]pyrazin-1-one?
3-(3,4-dimethylphenyl)-7-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]-hydroxymethyl]-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 405.47 g/mol, XLogP of 4.39, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylphenyl)-7-[[[(1R)-1-(4-fluorophenyl)ethyl]amino]-hydroxymethyl]-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 156738587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).