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

C36H39F3N6O — CID 164869284

IUPAC6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-phenylethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cc(CCc3ccccc3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C36H39F3N6O/c1-34(12-6-13-34)40-21-25-16-28-29(30(17-25)36(37,38)39)22-45(33(28)46)31-19-26(18-27(42-31)11-10-24-8-4-3-5-9-24)35(14-7-15-35)20-32-43-41-23-44(32)2/h3-5,8-9,16-19,23,40H,6-7,10-15,20-22H2,1-2H3
InChIKeyZBLNUIZTLWPFGR-UHFFFAOYSA-N
MW628.74 g/mol
LogP6.87
Rot. Bonds10

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

6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-phenylethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869284) has the molecular formula C36H39F3N6O and a molecular weight of 628.74 g/mol. Its IUPAC name is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-phenylethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-phenylethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164869284
Molecular FormulaC36H39F3N6O
Molecular Weight628.74 g/mol
Exact Mass628.31
IUPAC Name6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-phenylethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cc(CCc3ccccc3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C36H39F3N6O/c1-34(12-6-13-34)40-21-25-16-28-29(30(17-25)36(37,38)39)22-45(33(28)46)31-19-26(18-27(42-31)11-10-24-8-4-3-5-9-24)35(14-7-15-35)20-32-43-41-23-44(32)2/h3-5,8-9,16-19,23,40H,6-7,10-15,20-22H2,1-2H3
InChIKeyZBLNUIZTLWPFGR-UHFFFAOYSA-N
XLogP6.87
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.74
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-phenylethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-phenylethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869284) is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-phenylethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-phenylethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-phenylethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cc(CCc3ccccc3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1.
What is the InChIKey of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-phenylethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is ZBLNUIZTLWPFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39F3N6O/c1-34(12-6-13-34)40-21-25-16-28-29(30(17-25)36(37,38)39)22-45(33(28)46)31-19-26(18-27(42-31)11-10-24-8-4-3-5-9-24)35(14-7-15-35)20-32-43-41-23-44(32)2/h3-5,8-9,16-19,23,40H,6-7,10-15,20-22H2,1-2H3.
What are the key properties of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-phenylethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-phenylethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 628.74 g/mol, XLogP of 6.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-phenylethyl)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).