2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one

C49H42F2N6O5 — CID 158193785

IUPAC2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one
SMILESO=C(CCc1cc2cnccc2[nH]1)Cn1c(-c2ccccc2)cnc(CCc2ccc(F)cc2)c1=O.O=C(O)Cn1c(-c2ccccc2)cnc(CCc2ccc(F)cc2)c1=O
InChIInChI=1S/C29H25FN4O2.C20H17FN2O3/c30-23-9-6-20(7-10-23)8-13-27-29(36)34(28(18-32-27)21-4-2-1-3-5-21)19-25(35)12-11-24-16-22-17-31-15-14-26(22)33-24;21-16-9-6-14(7-10-16)8-11-17-20(26)23(13-19(24)25)18(12-22-17)15-4-2-1-3-5-15/h1-7,9-10,14-18,33H,8,11-13,19H2;1-7,9-10,12H,8,11,13H2,(H,24,25)
InChIKeyGABYSFIFNONZOR-UHFFFAOYSA-N
MW832.91 g/mol
LogP7.83
Rot. Bonds15

About 2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one

2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one (PubChem CID 158193785) has the molecular formula C49H42F2N6O5 and a molecular weight of 832.91 g/mol. Its IUPAC name is 2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one.

Molecular Properties

Compound Name2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one
PubChem CID158193785
Molecular FormulaC49H42F2N6O5
Molecular Weight832.91 g/mol
Exact Mass832.32
IUPAC Name2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one
SMILESO=C(CCc1cc2cnccc2[nH]1)Cn1c(-c2ccccc2)cnc(CCc2ccc(F)cc2)c1=O.O=C(O)Cn1c(-c2ccccc2)cnc(CCc2ccc(F)cc2)c1=O
InChIInChI=1S/C29H25FN4O2.C20H17FN2O3/c30-23-9-6-20(7-10-23)8-13-27-29(36)34(28(18-32-27)21-4-2-1-3-5-21)19-25(35)12-11-24-16-22-17-31-15-14-26(22)33-24;21-16-9-6-14(7-10-16)8-11-17-20(26)23(13-19(24)25)18(12-22-17)15-4-2-1-3-5-15/h1-7,9-10,14-18,33H,8,11-13,19H2;1-7,9-10,12H,8,11,13H2,(H,24,25)
InChIKeyGABYSFIFNONZOR-UHFFFAOYSA-N
XLogP7.83
TPSA152.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.91
LogP ≤ 57.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one with MolForge

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Related Compounds

3-(4-methoxybutyl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one
CID 162240811
2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid
CID 158193786
2-[3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-2-oxopyrazin-1-yl]acetic acid;3-(3,3-difluoro-3-phenylpropyl)-6-(1-methylpyrazol-4-yl)-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]pyrazin-2-one;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine
CID 160609723
N-[[3-[6-oxo-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-5-(3-phenylpropyl)pyrazin-2-yl]phenyl]methyl]methanesulfonamide
CID 160778903
2-[3-(5-methoxypentyl)-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 158848182
2-[6-(2-fluorophenyl)-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 161167618
2-[6-[1-(azetidin-3-yl)pyrazol-4-yl]-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 158927605
2-[6-(2-methylphenyl)-2-oxo-3-(3-phenylpropyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 162125401
2-[3-[2-[1-(3-chlorophenyl)cyclopropyl]ethyl]-2-oxo-6-phenylpyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 158925148
2-[6-(3-ethylphenyl)-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetic acid;2-[6-(3-ethylphenyl)-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide;1H-pyrrolo[3,2-c]pyridin-2-ylmethanamine
CID 159752401
2-(3-fluorophenyl)-N-[6-oxo-1-[2-oxo-2-(1H-pyrrolo[3,2-c]pyridin-2-ylmethylamino)ethyl]-2-phenylpyrimidin-5-yl]-1,3-oxazole-4-carboxamide
CID 175993561
tert-butyl 2-[6-[3-(2-hydroxypropan-2-yl)phenyl]-2-oxo-3-(2-phenylethylamino)pyrazin-1-yl]acetate;2-[2-oxo-3-(2-phenylethylamino)-6-(3-prop-1-en-2-ylphenyl)pyrazin-1-yl]-N-(1H-pyrrolo[3,2-c]pyridin-2-ylmethyl)acetamide
CID 159594243

Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one?
The IUPAC name of 2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one (CID 158193785) is 2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one.
What is the SMILES notation for 2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one?
The canonical SMILES for 2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one is O=C(CCc1cc2cnccc2[nH]1)Cn1c(-c2ccccc2)cnc(CCc2ccc(F)cc2)c1=O.O=C(O)Cn1c(-c2ccccc2)cnc(CCc2ccc(F)cc2)c1=O.
What is the InChIKey of 2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one?
The InChIKey is GABYSFIFNONZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25FN4O2.C20H17FN2O3/c30-23-9-6-20(7-10-23)8-13-27-29(36)34(28(18-32-27)21-4-2-1-3-5-21)19-25(35)12-11-24-16-22-17-31-15-14-26(22)33-24;21-16-9-6-14(7-10-16)8-11-17-20(26)23(13-19(24)25)18(12-22-17)15-4-2-1-3-5-15/h1-7,9-10,14-18,33H,8,11-13,19H2;1-7,9-10,12H,8,11,13H2,(H,24,25).
What are the key properties of 2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one?
2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one has a molecular weight of 832.91 g/mol, XLogP of 7.83, 15 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(4-fluorophenyl)ethyl]-2-oxo-6-phenylpyrazin-1-yl]acetic acid;3-[2-(4-fluorophenyl)ethyl]-1-[2-oxo-4-(1H-pyrrolo[3,2-c]pyridin-2-yl)butyl]-6-phenylpyrazin-2-one is sourced from PubChem (CID 158193785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).