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

C38H37F3N6O — CID 164868945

IUPAC6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-naphthalen-2-yl-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cc(-c3ccc4ccccc4c3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C38H37F3N6O/c1-36(11-5-12-36)42-21-24-15-29-30(31(16-24)38(39,40)41)22-47(35(29)48)33-19-28(37(13-6-14-37)20-34-45-43-23-46(34)2)18-32(44-33)27-10-9-25-7-3-4-8-26(25)17-27/h3-4,7-10,15-19,23,42H,5-6,11-14,20-22H2,1-2H3
InChIKeyQDFNIAODPCEFBV-UHFFFAOYSA-N
MW650.75 g/mol
LogP7.91
Rot. Bonds8

About 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-naphthalen-2-yl-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-naphthalen-2-yl-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164868945) has the molecular formula C38H37F3N6O and a molecular weight of 650.75 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-naphthalen-2-yl-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-naphthalen-2-yl-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164868945
Molecular FormulaC38H37F3N6O
Molecular Weight650.75 g/mol
Exact Mass650.30
IUPAC Name6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-naphthalen-2-yl-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1CC1(c2cc(-c3ccc4ccccc4c3)nc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CCC1
InChIInChI=1S/C38H37F3N6O/c1-36(11-5-12-36)42-21-24-15-29-30(31(16-24)38(39,40)41)22-47(35(29)48)33-19-28(37(13-6-14-37)20-34-45-43-23-46(34)2)18-32(44-33)27-10-9-25-7-3-4-8-26(25)17-27/h3-4,7-10,15-19,23,42H,5-6,11-14,20-22H2,1-2H3
InChIKeyQDFNIAODPCEFBV-UHFFFAOYSA-N
XLogP7.91
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.75
LogP ≤ 57.91
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-naphthalen-2-yl-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-naphthalen-2-yl-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-naphthalen-2-yl-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164868945) is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[4-[1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]-6-naphthalen-2-yl-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-naphthalen-2-yl-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-naphthalen-2-yl-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1CC1(c2cc(-c3ccc4ccccc4c3)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-naphthalen-2-yl-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is QDFNIAODPCEFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H37F3N6O/c1-36(11-5-12-36)42-21-24-15-29-30(31(16-24)38(39,40)41)22-47(35(29)48)33-19-28(37(13-6-14-37)20-34-45-43-23-46(34)2)18-32(44-33)27-10-9-25-7-3-4-8-26(25)17-27/h3-4,7-10,15-19,23,42H,5-6,11-14,20-22H2,1-2H3.
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-naphthalen-2-yl-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-naphthalen-2-yl-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 650.75 g/mol, XLogP of 7.91, 8 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-naphthalen-2-yl-2-pyridinyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164868945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).