6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C27H24F4N4O3 — CID 123573745

IUPAC6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCCOc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2C(CCc2cnc[nH]2)CNC3=O)cc1F
InChIInChI=1S/C27H24F4N4O3/c1-2-37-24-9-6-17(11-22(24)28)25-21(16-4-3-5-20(10-16)38-27(29,30)31)12-23-26(36)33-14-19(35(23)25)8-7-18-13-32-15-34-18/h3-6,9-13,15,19H,2,7-8,14H2,1H3,(H,32,34)(H,33,36)
InChIKeyQGMKTPKRAFYFOH-UHFFFAOYSA-N
MW528.51 g/mol
LogP5.90
Rot. Bonds8

About 6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 123573745) has the molecular formula C27H24F4N4O3 and a molecular weight of 528.51 g/mol. Its IUPAC name is 6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID123573745
Molecular FormulaC27H24F4N4O3
Molecular Weight528.51 g/mol
Exact Mass528.18
IUPAC Name6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCCOc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2C(CCc2cnc[nH]2)CNC3=O)cc1F
InChIInChI=1S/C27H24F4N4O3/c1-2-37-24-9-6-17(11-22(24)28)25-21(16-4-3-5-20(10-16)38-27(29,30)31)12-23-26(36)33-14-19(35(23)25)8-7-18-13-32-15-34-18/h3-6,9-13,15,19H,2,7-8,14H2,1H3,(H,32,34)(H,33,36)
InChIKeyQGMKTPKRAFYFOH-UHFFFAOYSA-N
XLogP5.90
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.51
LogP ≤ 55.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one with MolForge

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Related Compounds

(5-benzyloxy-1H-indol-2-yl)-[4-[3-(isopropylamino)-2-pyridyl]piperazin-1-yl]methanone
CID 453389
Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((6-(phenylmethoxy)-1H-indol-2-yl)carbonyl)-
CID 453392
N-methyl-4-({2-[(3-{[(2R)-1-methylpyrrolidin-2-yl]methoxy}-4-(trifluoromethyl)phenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)pyridine-2-carboxamide
CID 17755117
N-methyl-4-({2-[(3-{[(2R)-1-methylpyrrolidin-2-yl]methoxy}-4-(1,1,2,2,2-pentafluoroethyl)phenyl)amino]-1H-1,3-benzodiazol-5-yl}oxy)pyridine-2-carboxamide
CID 17755212
N-methyl-4-{[2-({3-[2-(pyrrolidin-1-yl)ethoxy]-5-(trifluoromethyl)phenyl}amino)-1H-1,3-benzodiazol-5-yl]oxy}pyridine-2-carboxamide
CID 17755213
2-ethyl-1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
CID 24776346
4-(2-(4-(1H-benzo[d]imidazole-2-carbonyl)phenoxy)pyridin-3-yl)-1-methylpyrrolidin-2-one
CID 59326873
1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59327006
[4-[3-(isopropylamino)-2-pyridyl]piperazin-1-yl]-(5-methoxy-1H-indol-2-yl)methanone
CID 453219
Bru-tha-92256091-17
CID 156906836
1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
CID 24776344
1-{1-[(5-methoxy-1H-indol-2-yl)carbonyl]piperidin-4-yl}-2-methyl-1H-1,3-benzodiazole
CID 24776345

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of 6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 123573745) is 6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for 6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for 6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is CCOc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2C(CCc2cnc[nH]2)CNC3=O)cc1F.
What is the InChIKey of 6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is QGMKTPKRAFYFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F4N4O3/c1-2-37-24-9-6-17(11-22(24)28)25-21(16-4-3-5-20(10-16)38-27(29,30)31)12-23-26(36)33-14-19(35(23)25)8-7-18-13-32-15-34-18/h3-6,9-13,15,19H,2,7-8,14H2,1H3,(H,32,34)(H,33,36).
What are the key properties of 6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 528.51 g/mol, XLogP of 5.90, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxy-3-fluorophenyl)-4-[2-(1H-imidazol-5-yl)ethyl]-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 123573745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).