2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C38H45F3N8O — CID 164869246

IUPAC2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN(C)Cc1cccc(CNc2cc(C3(Cc4nncn4C)CCC3)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)n2)c1
InChIInChI=1S/C38H45F3N8O/c1-36(10-6-11-36)43-21-27-15-29-30(31(16-27)38(39,40)41)23-49(35(29)50)33-18-28(37(12-7-13-37)19-34-46-44-24-48(34)4)17-32(45-33)42-20-25-8-5-9-26(14-25)22-47(2)3/h5,8-9,14-18,24,43H,6-7,10-13,19-23H2,1-4H3,(H,42,45)
InChIKeyZBLRASOLENBQFK-UHFFFAOYSA-N
MW686.83 g/mol
LogP6.76
Rot. Bonds12

About 2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869246) has the molecular formula C38H45F3N8O and a molecular weight of 686.83 g/mol. Its IUPAC name is 2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164869246
Molecular FormulaC38H45F3N8O
Molecular Weight686.83 g/mol
Exact Mass686.37
IUPAC Name2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCN(C)Cc1cccc(CNc2cc(C3(Cc4nncn4C)CCC3)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)n2)c1
InChIInChI=1S/C38H45F3N8O/c1-36(10-6-11-36)43-21-27-15-29-30(31(16-27)38(39,40)41)23-49(35(29)50)33-18-28(37(12-7-13-37)19-34-46-44-24-48(34)4)17-32(45-33)42-20-25-8-5-9-26(14-25)22-47(2)3/h5,8-9,14-18,24,43H,6-7,10-13,19-23H2,1-4H3,(H,42,45)
InChIKeyZBLRASOLENBQFK-UHFFFAOYSA-N
XLogP6.76
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.83
LogP ≤ 56.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869246) is 2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CN(C)Cc1cccc(CNc2cc(C3(Cc4nncn4C)CCC3)cc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)n2)c1.
What is the InChIKey of 2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is ZBLRASOLENBQFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45F3N8O/c1-36(10-6-11-36)43-21-27-15-29-30(31(16-27)38(39,40)41)23-49(35(29)50)33-18-28(37(12-7-13-37)19-34-46-44-24-48(34)4)17-32(45-33)42-20-25-8-5-9-26(14-25)22-47(2)3/h5,8-9,14-18,24,43H,6-7,10-13,19-23H2,1-4H3,(H,42,45).
What are the key properties of 2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 686.83 g/mol, XLogP of 6.76, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[3-[(dimethylamino)methyl]phenyl]methylamino]-4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).