4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C58H50F4N12O3 — CID 165411641

IUPAC4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3Cn3cnnc3-c3cc(F)ccc3-c3cccc(N4Cc5ccc(CNCC6(O)CCC6)cc5C4=O)c3)n1)C2=O
InChIInChI=1S/C58H50F4N12O3/c1-64-25-35-17-48-49(50(18-35)58(60,61)62)29-74(56(48)76)52-22-38(43-11-8-33(24-63)15-46(43)53-69-66-31-71(53)2)21-51(68-52)44-20-39(44)27-72-32-67-70-54(72)47-23-40(59)10-12-42(47)36-5-3-6-41(19-36)73-28-37-9-7-34(16-45(37)55(73)75)26-65-30-57(77)13-4-14-57/h3,5-12,15-19,21-23,31-32,39,44,64-65,77H,4,13-14,20,25-30H2,1-2H3
InChIKeyMWASJVPOWFRIOD-UHFFFAOYSA-N
MW1039.11 g/mol
LogP9.35
Rot. Bonds15

About 4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 165411641) has the molecular formula C58H50F4N12O3 and a molecular weight of 1039.11 g/mol. Its IUPAC name is 4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

Compound Name4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
PubChem CID165411641
Molecular FormulaC58H50F4N12O3
Molecular Weight1039.11 g/mol
Exact Mass1038.41
IUPAC Name4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
SMILESCNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3Cn3cnnc3-c3cc(F)ccc3-c3cccc(N4Cc5ccc(CNCC6(O)CCC6)cc5C4=O)c3)n1)C2=O
InChIInChI=1S/C58H50F4N12O3/c1-64-25-35-17-48-49(50(18-35)58(60,61)62)29-74(56(48)76)52-22-38(43-11-8-33(24-63)15-46(43)53-69-66-31-71(53)2)21-51(68-52)44-20-39(44)27-72-32-67-70-54(72)47-23-40(59)10-12-42(47)36-5-3-6-41(19-36)73-28-37-9-7-34(16-45(37)55(73)75)26-65-30-57(77)13-4-14-57/h3,5-12,15-19,21-23,31-32,39,44,64-65,77H,4,13-14,20,25-30H2,1-2H3
InChIKeyMWASJVPOWFRIOD-UHFFFAOYSA-N
XLogP9.35
TPSA183.01 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds15
Heavy Atoms77
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001039.11
LogP ≤ 59.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The IUPAC name of 4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 165411641) is 4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.
What is the SMILES notation for 4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The canonical SMILES for 4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is CNCc1cc2c(c(C(F)(F)F)c1)CN(c1cc(-c3ccc(C#N)cc3-c3nncn3C)cc(C3CC3Cn3cnnc3-c3cc(F)ccc3-c3cccc(N4Cc5ccc(CNCC6(O)CCC6)cc5C4=O)c3)n1)C2=O.
What is the InChIKey of 4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
The InChIKey is MWASJVPOWFRIOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H50F4N12O3/c1-64-25-35-17-48-49(50(18-35)58(60,61)62)29-74(56(48)76)52-22-38(43-11-8-33(24-63)15-46(43)53-69-66-31-71(53)2)21-51(68-52)44-20-39(44)27-72-32-67-70-54(72)47-23-40(59)10-12-42(47)36-5-3-6-41(19-36)73-28-37-9-7-34(16-45(37)55(73)75)26-65-30-57(77)13-4-14-57/h3,5-12,15-19,21-23,31-32,39,44,64-65,77H,4,13-14,20,25-30H2,1-2H3.
What are the key properties of 4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?
4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 1039.11 g/mol, XLogP of 9.35, 15 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[[3-[5-fluoro-2-[3-[5-[[(1-hydroxycyclobutyl)methylamino]methyl]-3-oxo-1H-isoindol-2-yl]phenyl]phenyl]-1,2,4-triazol-4-yl]methyl]cyclopropyl]-6-[5-(methylaminomethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 165411641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).