2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C35H35F6N7O — CID 171515165

IUPAC2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1ccc(C(F)(F)F)cc1-c1cc(NCCC2CC2)nc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C35H35F6N7O/c1-33(9-3-10-33)43-17-21-12-26-27(28(13-21)35(39,40)41)18-48(32(26)49)30-15-22(14-29(45-30)42-11-8-20-4-5-20)25-16-23(34(36,37)38)6-7-24(25)31-46-44-19-47(31)2/h6-7,12-16,19-20,43H,3-5,8-11,17-18H2,1-2H3,(H,42,45)
InChIKeyFZHANSVKLOHZPC-UHFFFAOYSA-N
MW683.70 g/mol
LogP7.99
Rot. Bonds10

About 2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 171515165) has the molecular formula C35H35F6N7O and a molecular weight of 683.70 g/mol. Its IUPAC name is 2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID171515165
Molecular FormulaC35H35F6N7O
Molecular Weight683.70 g/mol
Exact Mass683.28
IUPAC Name2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1-c1ccc(C(F)(F)F)cc1-c1cc(NCCC2CC2)nc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1
InChIInChI=1S/C35H35F6N7O/c1-33(9-3-10-33)43-17-21-12-26-27(28(13-21)35(39,40)41)18-48(32(26)49)30-15-22(14-29(45-30)42-11-8-20-4-5-20)25-16-23(34(36,37)38)6-7-24(25)31-46-44-19-47(31)2/h6-7,12-16,19-20,43H,3-5,8-11,17-18H2,1-2H3,(H,42,45)
InChIKeyFZHANSVKLOHZPC-UHFFFAOYSA-N
XLogP7.99
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.70
LogP ≤ 57.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-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-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 171515165) is 2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1-c1ccc(C(F)(F)F)cc1-c1cc(NCCC2CC2)nc(N2Cc3c(cc(CNC4(C)CCC4)cc3C(F)(F)F)C2=O)c1.
What is the InChIKey of 2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is FZHANSVKLOHZPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F6N7O/c1-33(9-3-10-33)43-17-21-12-26-27(28(13-21)35(39,40)41)18-48(32(26)49)30-15-22(14-29(45-30)42-11-8-20-4-5-20)25-16-23(34(36,37)38)6-7-24(25)31-46-44-19-47(31)2/h6-7,12-16,19-20,43H,3-5,8-11,17-18H2,1-2H3,(H,42,45).
What are the key properties of 2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 683.70 g/mol, XLogP of 7.99, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-cyclopropylethylamino)-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 171515165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).