6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C35H38F6N8O2 — CID 171516135

IUPAC6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCNCCCNc1cc(-c2cc(C(F)(F)F)ccc2-c2nncn2C)cc(N2Cc3c(cc(CN(C)C4CC(OC)C4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C35H38F6N8O2/c1-42-8-5-9-43-30-12-21(26-14-22(34(36,37)38)6-7-25(26)32-46-44-19-48(32)3)13-31(45-30)49-18-28-27(33(49)50)10-20(11-29(28)35(39,40)41)17-47(2)23-15-24(16-23)51-4/h6-7,10-14,19,23-24,42H,5,8-9,15-18H2,1-4H3,(H,43,45)
InChIKeySHMRHFWUHRMVTA-UHFFFAOYSA-N
MW716.73 g/mol
LogP6.37
Rot. Bonds12

About 6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one

6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 171516135) has the molecular formula C35H38F6N8O2 and a molecular weight of 716.73 g/mol. Its IUPAC name is 6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID171516135
Molecular FormulaC35H38F6N8O2
Molecular Weight716.73 g/mol
Exact Mass716.30
IUPAC Name6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCNCCCNc1cc(-c2cc(C(F)(F)F)ccc2-c2nncn2C)cc(N2Cc3c(cc(CN(C)C4CC(OC)C4)cc3C(F)(F)F)C2=O)n1
InChIInChI=1S/C35H38F6N8O2/c1-42-8-5-9-43-30-12-21(26-14-22(34(36,37)38)6-7-25(26)32-46-44-19-48(32)3)13-31(45-30)49-18-28-27(33(49)50)10-20(11-29(28)35(39,40)41)17-47(2)23-15-24(16-23)51-4/h6-7,10-14,19,23-24,42H,5,8-9,15-18H2,1-4H3,(H,43,45)
InChIKeySHMRHFWUHRMVTA-UHFFFAOYSA-N
XLogP6.37
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.73
LogP ≤ 56.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 171516135) is 6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is CNCCCNc1cc(-c2cc(C(F)(F)F)ccc2-c2nncn2C)cc(N2Cc3c(cc(CN(C)C4CC(OC)C4)cc3C(F)(F)F)C2=O)n1.
What is the InChIKey of 6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is SHMRHFWUHRMVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38F6N8O2/c1-42-8-5-9-43-30-12-21(26-14-22(34(36,37)38)6-7-25(26)32-46-44-19-48(32)3)13-31(45-30)49-18-28-27(33(49)50)10-20(11-29(28)35(39,40)41)17-47(2)23-15-24(16-23)51-4/h6-7,10-14,19,23-24,42H,5,8-9,15-18H2,1-4H3,(H,43,45).
What are the key properties of 6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 716.73 g/mol, XLogP of 6.37, 12 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(3-methoxycyclobutyl)-methylamino]methyl]-2-[6-[3-(methylamino)propylamino]-4-[2-(4-methyl-1,2,4-triazol-3-yl)-5-(trifluoromethyl)phenyl]-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 171516135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).