(7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one

C53H45F2N9O4 — CID 143760316

IUPAC(7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one
SMILESCOc1cc(/C=C2/C(=O)N(C(C)c3ccc(F)cc3)c3ncccc32)ccc1-n1cnc(C)c1.COc1cc(/C=C2/C(=O)N(C(C)c3ccc(F)cc3)c3nccnc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H23FN4O2.C26H22FN5O2/c1-17-15-31(16-30-17)24-11-6-19(14-25(24)34-3)13-23-22-5-4-12-29-26(22)32(27(23)33)18(2)20-7-9-21(28)10-8-20;1-16-14-31(15-30-16)22-9-4-18(13-23(22)34-3)12-21-24-25(29-11-10-28-24)32(26(21)33)17(2)19-5-7-20(27)8-6-19/h4-16,18H,1-3H3;4-15,17H,1-3H3/b23-13+;21-12+
InChIKeyDINUYOGTLDOXOQ-MSWOKDKPSA-N
MW910.00 g/mol
LogP10.14
Rot. Bonds10

About (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one

(7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one (PubChem CID 143760316) has the molecular formula C53H45F2N9O4 and a molecular weight of 910.00 g/mol. Its IUPAC name is (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one.

Molecular Properties

Compound Name(7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one
PubChem CID143760316
Molecular FormulaC53H45F2N9O4
Molecular Weight910.00 g/mol
Exact Mass909.36
IUPAC Name(7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one
SMILESCOc1cc(/C=C2/C(=O)N(C(C)c3ccc(F)cc3)c3ncccc32)ccc1-n1cnc(C)c1.COc1cc(/C=C2/C(=O)N(C(C)c3ccc(F)cc3)c3nccnc32)ccc1-n1cnc(C)c1
InChIInChI=1S/C27H23FN4O2.C26H22FN5O2/c1-17-15-31(16-30-17)24-11-6-19(14-25(24)34-3)13-23-22-5-4-12-29-26(22)32(27(23)33)18(2)20-7-9-21(28)10-8-20;1-16-14-31(15-30-16)22-9-4-18(13-23(22)34-3)12-21-24-25(29-11-10-28-24)32(26(21)33)17(2)19-5-7-20(27)8-6-19/h4-16,18H,1-3H3;4-15,17H,1-3H3/b23-13+;21-12+
InChIKeyDINUYOGTLDOXOQ-MSWOKDKPSA-N
XLogP10.14
TPSA133.39 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500910.00
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one with MolForge

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Related Compounds

2-(4-fluorophenyl)-1-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]ethanone
CID 53316728
N-(2,6-difluorophenyl)-3-{3-[2-({2-(methyloxy)-4-[3-(1-piperidinyl)-propyl]phenyl}amino)-4-pyrimidinyl]imidazo[1,2-a]pyridin-2-yl}benzamide
CID 59452597
N-(2,6-difluorophenyl)-3-{3-[2-({2-(methyloxy)-4-[3-(4-methyl-1-piperazinyl)propyl]phenyl}amino)-4-pyrimidinyl]imidazo[1,2-a]pyridin-2-yl}benzamide
CID 59452674
(4-fluorophenyl)-[3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-6,7-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrimidin-8-yl]methanone
CID 53316727
(E)-(3S,8aS)-3-(2,4,5-trifluorophenyl)-6-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]hexahydroindolizin-5-one
CID 24780587
(E)-(3S,8aS)-3-(2,3,4-trifluorophenyl)-6-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]hexahydroindolizin-5-one
CID 24780588
(E)-(3S,8aS)-3-(2,5-difluorophenyl)-6-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]hexahydroindolizin-5-one
CID 24780589
(E)-(3S,8aS)-3-(3-fluorophenyl)-6-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]hexahydroindolizin-5-one
CID 24780590
(E)-(3S,8aS)-3-(2,6-difluoropyridin-3-yl)-6-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]hexahydroindolizin-5-one
CID 24780591
(E)-(3S,8aS)-3-(2,4-difluorophenyl)-6-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]hexahydroindolizin-5-one
CID 24780732
(E)-(3S,8aS)-3-(3,5-difluorophenyl)-6-[3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzylidene]hexahydroindolizin-5-one
CID 24780734
(3S,6E,8aR)-6-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]-3-(3,4,5-trifluorophenyl)-1,2,3,7,8,8a-hexahydroindolizin-5-one
CID 24781180

Frequently Asked Questions

What is the IUPAC name of (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one?
The IUPAC name of (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one (CID 143760316) is (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one.
What is the SMILES notation for (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one?
The canonical SMILES for (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one is COc1cc(/C=C2/C(=O)N(C(C)c3ccc(F)cc3)c3ncccc32)ccc1-n1cnc(C)c1.COc1cc(/C=C2/C(=O)N(C(C)c3ccc(F)cc3)c3nccnc32)ccc1-n1cnc(C)c1.
What is the InChIKey of (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one?
The InChIKey is DINUYOGTLDOXOQ-MSWOKDKPSA-N. The full InChI is InChI=1S/C27H23FN4O2.C26H22FN5O2/c1-17-15-31(16-30-17)24-11-6-19(14-25(24)34-3)13-23-22-5-4-12-29-26(22)32(27(23)33)18(2)20-7-9-21(28)10-8-20;1-16-14-31(15-30-16)22-9-4-18(13-23(22)34-3)12-21-24-25(29-11-10-28-24)32(26(21)33)17(2)19-5-7-20(27)8-6-19/h4-16,18H,1-3H3;4-15,17H,1-3H3/b23-13+;21-12+.
What are the key properties of (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one?
(7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one has a molecular weight of 910.00 g/mol, XLogP of 10.14, 10 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-5-[1-(4-fluorophenyl)ethyl]-7-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyrazin-6-one;(3E)-1-[1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]pyrrolo[2,3-b]pyridin-2-one is sourced from PubChem (CID 143760316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).