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

C26H22F4N4O3 — CID 86732563

IUPAC(4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCCOc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](Cc2cnc[nH]2)CNC3=O)cc1F
InChIInChI=1S/C26H22F4N4O3/c1-2-36-23-7-6-16(9-21(23)27)24-20(15-4-3-5-19(8-15)37-26(28,29)30)11-22-25(35)32-13-18(34(22)24)10-17-12-31-14-33-17/h3-9,11-12,14,18H,2,10,13H2,1H3,(H,31,33)(H,32,35)/t18-/m0/s1
InChIKeyKADWCQAJWWSJNX-SFHVURJKSA-N
MW514.48 g/mol
LogP5.51
Rot. Bonds7

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

(4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 86732563) has the molecular formula C26H22F4N4O3 and a molecular weight of 514.48 g/mol. Its IUPAC name is (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID86732563
Molecular FormulaC26H22F4N4O3
Molecular Weight514.48 g/mol
Exact Mass514.16
IUPAC Name(4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESCCOc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](Cc2cnc[nH]2)CNC3=O)cc1F
InChIInChI=1S/C26H22F4N4O3/c1-2-36-23-7-6-16(9-21(23)27)24-20(15-4-3-5-19(8-15)37-26(28,29)30)11-22-25(35)32-13-18(34(22)24)10-17-12-31-14-33-17/h3-9,11-12,14,18H,2,10,13H2,1H3,(H,31,33)(H,32,35)/t18-/m0/s1
InChIKeyKADWCQAJWWSJNX-SFHVURJKSA-N
XLogP5.51
TPSA81.17 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.48
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 86732563) is (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is CCOc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](Cc2cnc[nH]2)CNC3=O)cc1F.
What is the InChIKey of (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is KADWCQAJWWSJNX-SFHVURJKSA-N. The full InChI is InChI=1S/C26H22F4N4O3/c1-2-36-23-7-6-16(9-21(23)27)24-20(15-4-3-5-19(8-15)37-26(28,29)30)11-22-25(35)32-13-18(34(22)24)10-17-12-31-14-33-17/h3-9,11-12,14,18H,2,10,13H2,1H3,(H,31,33)(H,32,35)/t18-/m0/s1.
What are the key properties of (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 514.48 g/mol, XLogP of 5.51, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-(4-ethoxy-3-fluorophenyl)-4-(1H-imidazol-5-ylmethyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 86732563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).