2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

C31H41F3N6O2 — CID 164869097

IUPAC2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC/C(N)=C/N(N)CC1(c2cccc(N3Cc4c(cc(CN5CCN(C)CC5C(C)C)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C31H41F3N6O2/c1-20(2)28-16-37(4)8-9-38(28)14-22-10-25-26(27(11-22)31(32,33)34)15-40(29(25)41)24-7-5-6-23(12-24)30(18-42-19-30)17-39(36)13-21(3)35/h5-7,10-13,20,28H,8-9,14-19,35-36H2,1-4H3/b21-13-
InChIKeyQDYHAODLAWGYRA-BKUYFWCQSA-N
MW586.70 g/mol
LogP3.90
Rot. Bonds8

About 2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one

2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (PubChem CID 164869097) has the molecular formula C31H41F3N6O2 and a molecular weight of 586.70 g/mol. Its IUPAC name is 2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
PubChem CID164869097
Molecular FormulaC31H41F3N6O2
Molecular Weight586.70 g/mol
Exact Mass586.32
IUPAC Name2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
SMILESC/C(N)=C/N(N)CC1(c2cccc(N3Cc4c(cc(CN5CCN(C)CC5C(C)C)cc4C(F)(F)F)C3=O)c2)COC1
InChIInChI=1S/C31H41F3N6O2/c1-20(2)28-16-37(4)8-9-38(28)14-22-10-25-26(27(11-22)31(32,33)34)15-40(29(25)41)24-7-5-6-23(12-24)30(18-42-19-30)17-39(36)13-21(3)35/h5-7,10-13,20,28H,8-9,14-19,35-36H2,1-4H3/b21-13-
InChIKeyQDYHAODLAWGYRA-BKUYFWCQSA-N
XLogP3.90
TPSA91.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.70
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-(1-(3,3,3-trifluoropropyl)-2'',3'',5'',6''-tetrahydrospiro[indoline-3,4''-pyran]-6-yl)benzamide
CID 155147083
5-(1-trifluoroacetyl-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)-N-((4,6-dimethyl-2-carbonyl-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methylbenzamide
CID 155152903
N-((4,6-dimethyl-2-carbonyl-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-(1-(2,2,2-trifluoroethyl)-2'',3'',5'',6''-tetrahydrospiro[dihydroindole-3,4''-pyran]-6-yl)benzamide
CID 155152915
2-[3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]acetohydrazide
CID 139349632
6-[(1S)-1-(3,3-difluoropyrrolidin-1-yl)ethyl]-2-[3-[3-[(3,6-dimethyl-1,3-diazepan-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360191
6-[[(3R,4R)-3,4-difluoropiperidin-1-yl]methyl]-2-[3-[3-[(9-ethenyl-3-methyl-2,4,5,6,7,8-hexahydro-1,3-diazonin-4-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360418
2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-propan-2-yl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360524
2-[3-[3-[2-[aminomethyl(methyl)amino]propyl]oxetan-3-yl]phenyl]-6-[[(2S)-2-methylmorpholin-4-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360564
2-[3-[3-[(5-cyclopentyl-3,6-dimethyl-1,3-diazinan-4-yl)methyl]oxetan-3-yl]phenyl]-6-[[(3S)-3-fluoropiperidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360702
2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-6-[(2-propan-2-ylmorpholin-4-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139360880
N-[1-[3-[3-[5-(4,4-difluoropiperidin-1-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]heptan-2-ylamino]-N'-methylmethanimidamide
CID 139360993
2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-6-[[2-(2,2,2-trifluoroethyl)morpholin-4-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361185

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The IUPAC name of 2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one (CID 164869097) is 2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one.
What is the SMILES notation for 2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The canonical SMILES for 2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is C/C(N)=C/N(N)CC1(c2cccc(N3Cc4c(cc(CN5CCN(C)CC5C(C)C)cc4C(F)(F)F)C3=O)c2)COC1.
What is the InChIKey of 2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
The InChIKey is QDYHAODLAWGYRA-BKUYFWCQSA-N. The full InChI is InChI=1S/C31H41F3N6O2/c1-20(2)28-16-37(4)8-9-38(28)14-22-10-25-26(27(11-22)31(32,33)34)15-40(29(25)41)24-7-5-6-23(12-24)30(18-42-19-30)17-39(36)13-21(3)35/h5-7,10-13,20,28H,8-9,14-19,35-36H2,1-4H3/b21-13-.
What are the key properties of 2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one?
2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one has a molecular weight of 586.70 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[3-[[amino-[(Z)-2-aminoprop-1-enyl]amino]methyl]oxetan-3-yl]phenyl]-6-[(4-methyl-2-propan-2-ylpiperazin-1-yl)methyl]-4-(trifluoromethyl)-3H-isoindol-1-one is sourced from PubChem (CID 164869097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).