2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C29H31F4N5O2 — CID 164869203

IUPAC2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H](NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O
InChIInChI=1S/C29H31F4N5O2/c1-17(35-27(2)8-5-9-27)18-10-21-22(23(11-18)29(31,32)33)13-38(26(21)39)20-7-4-6-19(12-20)28(14-40-15-28)24(30)25-36-34-16-37(25)3/h4,6-7,10-12,16-17,24,35H,5,8-9,13-15H2,1-3H3/t17-,24+/m1/s1
InChIKeyNJOKETZTARBFPO-OSPHWJPCSA-N
MW557.59 g/mol
LogP5.57
Rot. Bonds7

About 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869203) has the molecular formula C29H31F4N5O2 and a molecular weight of 557.59 g/mol. Its IUPAC name is 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164869203
Molecular FormulaC29H31F4N5O2
Molecular Weight557.59 g/mol
Exact Mass557.24
IUPAC Name2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC[C@@H](NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O
InChIInChI=1S/C29H31F4N5O2/c1-17(35-27(2)8-5-9-27)18-10-21-22(23(11-18)29(31,32)33)13-38(26(21)39)20-7-4-6-19(12-20)28(14-40-15-28)24(30)25-36-34-16-37(25)3/h4,6-7,10-12,16-17,24,35H,5,8-9,13-15H2,1-3H3/t17-,24+/m1/s1
InChIKeyNJOKETZTARBFPO-OSPHWJPCSA-N
XLogP5.57
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.59
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one with MolForge

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Related Compounds

Cbl-b-IN-3
CID 155449671
2-[1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidin-3-yl]acetonitrile
CID 155190835
2-[3-[3,3-difluoro-1-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclobutyl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 164869060
Cbl-b-IN-11
CID 164869105
Cbl-b-IN-10
CID 164869205
Cbl-b-IN-9
CID 167404364
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190644
6-[[(3R,5S)-3,5-dimethylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190697
(3R)-4,4-difluoro-1-[[2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-5-yl]methyl]piperidine-3-carbonitrile
CID 155190791
6-[[(3S,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190796
2-[3-[3-[[4-(difluoromethyl)-1,2,4-triazol-3-yl]methyl]oxetan-3-yl]phenyl]-6-[[(3S)-3-methylpiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155190842
6-[[(3R,5S)-3-(hydroxymethyl)-5-methylpiperidin-1-yl]methyl]-2-[3-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155200470

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869203) is 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C[C@@H](NC1(C)CCC1)c1cc2c(c(C(F)(F)F)c1)CN(c1cccc(C3([C@@H](F)c4nncn4C)COC3)c1)C2=O.
What is the InChIKey of 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is NJOKETZTARBFPO-OSPHWJPCSA-N. The full InChI is InChI=1S/C29H31F4N5O2/c1-17(35-27(2)8-5-9-27)18-10-21-22(23(11-18)29(31,32)33)13-38(26(21)39)20-7-4-6-19(12-20)28(14-40-15-28)24(30)25-36-34-16-37(25)3/h4,6-7,10-12,16-17,24,35H,5,8-9,13-15H2,1-3H3/t17-,24+/m1/s1.
What are the key properties of 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 557.59 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[(R)-fluoro-(4-methyl-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-6-[(1R)-1-[(1-methylcyclobutyl)amino]ethyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).