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

C29H32F3N5O2S — CID 168835261

IUPAC6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-[(S)-methylsulfinyl]-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1C1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC([S@](C)=O)C1
InChIInChI=1S/C29H32F3N5O2S/c1-27(8-5-9-27)33-15-18-10-22-23(24(11-18)29(30,31)32)16-37(25(22)38)20-7-4-6-19(12-20)28(13-21(14-28)40(3)39)26-35-34-17-36(26)2/h4,6-7,10-12,17,21,33H,5,8-9,13-16H2,1-3H3/t21?,28?,40-/m0/s1
InChIKeyBOAYLRGFQZSCQR-IDFGMXERSA-N
MW571.67 g/mol
LogP4.85
Rot. Bonds7

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

6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-[(S)-methylsulfinyl]-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 168835261) has the molecular formula C29H32F3N5O2S and a molecular weight of 571.67 g/mol. Its IUPAC name is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-[(S)-methylsulfinyl]-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-[(S)-methylsulfinyl]-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID168835261
Molecular FormulaC29H32F3N5O2S
Molecular Weight571.67 g/mol
Exact Mass571.22
IUPAC Name6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-[(S)-methylsulfinyl]-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESCn1cnnc1C1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC([S@](C)=O)C1
InChIInChI=1S/C29H32F3N5O2S/c1-27(8-5-9-27)33-15-18-10-22-23(24(11-18)29(30,31)32)16-37(25(22)38)20-7-4-6-19(12-20)28(13-21(14-28)40(3)39)26-35-34-17-36(26)2/h4,6-7,10-12,17,21,33H,5,8-9,13-16H2,1-3H3/t21?,28?,40-/m0/s1
InChIKeyBOAYLRGFQZSCQR-IDFGMXERSA-N
XLogP4.85
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.67
LogP ≤ 54.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-methylsulfanyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 168835207
3-[3-[5-[[(1-methylcyclobutyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutane-1-carbonitrile
CID 167404278
methyl 2-[[2-[3-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methylamino]butanoate
CID 168835242
2-[3-[(2S)-2-methoxy-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 170038950
2-[3-[[(2R)-but-3-en-2-yl]amino]-5-[3-methoxy-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 168835244
2-[3-[3-(hydroxymethyl)-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-6-methyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 175574425
2-[3-[azetidin-3-yl-(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 168835231
2-[3-[(2S)-2-(hydroxymethyl)-3-(4-methyl-1,2,4-triazol-3-yl)propyl]phenyl]-6-[[(1-methylcyclobutyl)amino]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 170039544
2-[3-[3-[5-methyl-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]-3-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]acetonitrile
CID 175574396
6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[(S)-(4-methyl-1,2,4-triazol-3-yl)-(oxan-4-yl)methyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 168835214
6-(hydroxymethyl)-2-[3-[2-(4-methyl-1,2,4-triazol-3-yl)-5-oxaspiro[3.4]octan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178119317
6-[[[(3R)-1-but-2-ynoylpyrrolidin-3-yl]methylamino]methyl]-2-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 178120066

Frequently Asked Questions

What is the IUPAC name of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-[(S)-methylsulfinyl]-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-[(S)-methylsulfinyl]-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 168835261) is 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-[(S)-methylsulfinyl]-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-[(S)-methylsulfinyl]-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-[(S)-methylsulfinyl]-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is Cn1cnnc1C1(c2cccc(N3Cc4c(cc(CNC5(C)CCC5)cc4C(F)(F)F)C3=O)c2)CC([S@](C)=O)C1.
What is the InChIKey of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-[(S)-methylsulfinyl]-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is BOAYLRGFQZSCQR-IDFGMXERSA-N. The full InChI is InChI=1S/C29H32F3N5O2S/c1-27(8-5-9-27)33-15-18-10-22-23(24(11-18)29(30,31)32)16-37(25(22)38)20-7-4-6-19(12-20)28(13-21(14-28)40(3)39)26-35-34-17-36(26)2/h4,6-7,10-12,17,21,33H,5,8-9,13-16H2,1-3H3/t21?,28?,40-/m0/s1.
What are the key properties of 6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-[(S)-methylsulfinyl]-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
6-[[(1-methylcyclobutyl)amino]methyl]-2-[3-[3-[(S)-methylsulfinyl]-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 571.67 g/mol, XLogP of 4.85, 7 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-[3-[3-[(S)-methylsulfinyl]-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 168835261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).