1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one

C65H49FN15O3+ — CID 123196903

IUPAC1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one
SMILESCN(CCn1cc2cc(-c3cccc(Cn4c(=O)cnc5c[n+](-c6ccc(-c7cccc(Cn8c(=O)cnc9cnccc98)c7)c7cn(C)nc67)ccc54)c3)ccc2n1)c1ccc(-c2ccc(Cn3c(=O)cnc4cnccc43)c(F)c2)cn1
InChIInChI=1S/C65H49FN15O3/c1-75(61-16-12-47(29-72-61)45-9-10-48(52(66)28-45)38-81-58-18-21-68-31-55(58)70-33-64(81)84)23-24-78-37-49-27-44(11-14-53(49)73-78)43-7-3-5-41(25-43)35-80-59-19-22-77(40-56(59)71-34-63(80)83)60-15-13-50(51-39-76(2)74-65(51)60)46-8-4-6-42(26-46)36-79-57-17-20-67-30-54(57)69-32-62(79)82/h3-22,25-34,37,39-40H,23-24,35-36,38H2,1-2H3/q+1
InChIKeyLBEKWUTWWIZSRE-UHFFFAOYSA-N
MW1107.21 g/mol
LogP8.94
Rot. Bonds14

About 1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one

1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one (PubChem CID 123196903) has the molecular formula C65H49FN15O3+ and a molecular weight of 1107.21 g/mol. Its IUPAC name is 1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one.

Molecular Properties

Compound Name1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one
PubChem CID123196903
Molecular FormulaC65H49FN15O3+
Molecular Weight1107.21 g/mol
Exact Mass1106.41
IUPAC Name1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one
SMILESCN(CCn1cc2cc(-c3cccc(Cn4c(=O)cnc5c[n+](-c6ccc(-c7cccc(Cn8c(=O)cnc9cnccc98)c7)c7cn(C)nc67)ccc54)c3)ccc2n1)c1ccc(-c2ccc(Cn3c(=O)cnc4cnccc43)c(F)c2)cn1
InChIInChI=1S/C65H49FN15O3/c1-75(61-16-12-47(29-72-61)45-9-10-48(52(66)28-45)38-81-58-18-21-68-31-55(58)70-33-64(81)84)23-24-78-37-49-27-44(11-14-53(49)73-78)43-7-3-5-41(25-43)35-80-59-19-22-77(40-56(59)71-34-63(80)83)60-15-13-50(51-39-76(2)74-65(51)60)46-8-4-6-42(26-46)36-79-57-17-20-67-30-54(57)69-32-62(79)82/h3-22,25-34,37,39-40H,23-24,35-36,38H2,1-2H3/q+1
InChIKeyLBEKWUTWWIZSRE-UHFFFAOYSA-N
XLogP8.94
TPSA186.10 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001107.21
LogP ≤ 58.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one with MolForge

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Launch Full Analysis

Related Compounds

2-((8-amino-6-(5-amino-4-methylpyridin-3-yl)-7-fluoroisoquinolin-3-yl)amino)-5-methyl-4,5-dihydropyrazolo[1,5-a]pyrazin-6(7H)-one
CID 135342663
1-[[2,6-Difluoro-4-(2-methylindazol-5-yl)phenyl]methyl]pyrido[2,3-b]pyrazin-2-one
CID 117686764
2-[(1-Methylindazol-4-yl)methyl]-9-quinoxalin-2-yl-2,9-diazaspiro[5.5]undecan-1-one
CID 67252713
2-((6-((1H-pyrrolo[2,3-c]pyridin-1-yl)methyl)-8-amino-7-fluoroisoquinolin-3-yl)amino)-6-isopropyl-5,6-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7(8H)one
CID 135342824
US11649237, Example 54
CID 137533716
US10954240, Example 10
CID 118930215
US10954240, Example 20
CID 118930296
US20240043448, Example 68
CID 156295441
US20240043448, Example 108
CID 156295486
US20240043448, Example 117
CID 156295498
US20240043448, Example 6
CID 156295503
US20240043448, Example 109
CID 156295527

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one?
The IUPAC name of 1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one (CID 123196903) is 1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one.
What is the SMILES notation for 1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one?
The canonical SMILES for 1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one is CN(CCn1cc2cc(-c3cccc(Cn4c(=O)cnc5c[n+](-c6ccc(-c7cccc(Cn8c(=O)cnc9cnccc98)c7)c7cn(C)nc67)ccc54)c3)ccc2n1)c1ccc(-c2ccc(Cn3c(=O)cnc4cnccc43)c(F)c2)cn1.
What is the InChIKey of 1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one?
The InChIKey is LBEKWUTWWIZSRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H49FN15O3/c1-75(61-16-12-47(29-72-61)45-9-10-48(52(66)28-45)38-81-58-18-21-68-31-55(58)70-33-64(81)84)23-24-78-37-49-27-44(11-14-53(49)73-78)43-7-3-5-41(25-43)35-80-59-19-22-77(40-56(59)71-34-63(80)83)60-15-13-50(51-39-76(2)74-65(51)60)46-8-4-6-42(26-46)36-79-57-17-20-67-30-54(57)69-32-62(79)82/h3-22,25-34,37,39-40H,23-24,35-36,38H2,1-2H3/q+1.
What are the key properties of 1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one?
1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one has a molecular weight of 1107.21 g/mol, XLogP of 8.94, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[2-[2-[[5-[3-fluoro-4-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]-2-pyridinyl]-methylamino]ethyl]indazol-5-yl]phenyl]methyl]-6-[2-methyl-4-[3-[(2-oxopyrido[3,4-b]pyrazin-1-yl)methyl]phenyl]indazol-7-yl]pyrido[3,4-b]pyrazin-6-ium-2-one is sourced from PubChem (CID 123196903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).