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

C35H39F3N8O — CID 164868958

IUPAC6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-pyridin-4-ylethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cc(NCCc3ccncc3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C35H39F3N8O/c1-33(8-3-9-33)41-20-24-15-26-27(28(16-24)35(36,37)38)21-46(32(26)47)30-18-25(34(10-4-11-34)19-31-44-42-22-45(31)2)17-29(43-30)40-14-7-23-5-12-39-13-6-23/h5-6,12-13,15-18,22,41H,3-4,7-11,14,19-21H2,1-2H3,(H,40,43)
InChIKeyQZBMXRGALWTKAN-UHFFFAOYSA-N
MW644.75 g/mol
LogP6.14
Rot. Bonds11

About 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-pyridin-4-ylethylamino)-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-pyridin-4-ylethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164868958) has the molecular formula C35H39F3N8O and a molecular weight of 644.75 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-pyridin-4-ylethylamino)-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-pyridin-4-ylethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164868958
Molecular FormulaC35H39F3N8O
Molecular Weight644.75 g/mol
Exact Mass644.32
IUPAC Name6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-pyridin-4-ylethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cc(NCCc3ccncc3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C35H39F3N8O/c1-33(8-3-9-33)41-20-24-15-26-27(28(16-24)35(36,37)38)21-46(32(26)47)30-18-25(34(10-4-11-34)19-31-44-42-22-45(31)2)17-29(43-30)40-14-7-23-5-12-39-13-6-23/h5-6,12-13,15-18,22,41H,3-4,7-11,14,19-21H2,1-2H3,(H,40,43)
InChIKeyQZBMXRGALWTKAN-UHFFFAOYSA-N
XLogP6.14
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.75
LogP ≤ 56.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-pyridin-4-ylethylamino)-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-pyridin-4-ylethylamino)-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-pyridin-4-ylethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164868958) is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-(2-pyridin-4-ylethylamino)-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-pyridin-4-ylethylamino)-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-pyridin-4-ylethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cc(NCCc3ccncc3)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-pyridin-4-ylethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is QZBMXRGALWTKAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N8O/c1-33(8-3-9-33)41-20-24-15-26-27(28(16-24)35(36,37)38)21-46(32(26)47)30-18-25(34(10-4-11-34)19-31-44-42-22-45(31)2)17-29(43-30)40-14-7-23-5-12-39-13-6-23/h5-6,12-13,15-18,22,41H,3-4,7-11,14,19-21H2,1-2H3,(H,40,43).
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-pyridin-4-ylethylamino)-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-pyridin-4-ylethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 644.75 g/mol, XLogP of 6.14, 11 rotatable bonds, 2 hydrogen bond donors, and 8 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-pyridin-4-ylethylamino)-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164868958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).