N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide

C26H31F4N5O3 — CID 139360852

IUPACN'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide
SMILESCN(C)/C(CC1(c2cccc(N3Cc4c(cc(CNCC(O)CF)cc4C(F)(F)F)C3=O)c2)COC1)=N\N
InChIInChI=1S/C26H31F4N5O3/c1-34(2)23(33-31)9-25(14-38-15-25)17-4-3-5-18(8-17)35-13-21-20(24(35)37)6-16(7-22(21)26(28,29)30)11-32-12-19(36)10-27/h3-8,19,32,36H,9-15,31H2,1-2H3/b33-23-
InChIKeyNTBXNHOKWYPQFX-SNCSUOKWSA-N
MW537.56 g/mol
LogP2.78
Rot. Bonds9

About N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide

N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide (PubChem CID 139360852) has the molecular formula C26H31F4N5O3 and a molecular weight of 537.56 g/mol. Its IUPAC name is N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide.

Molecular Properties

Compound NameN'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide
PubChem CID139360852
Molecular FormulaC26H31F4N5O3
Molecular Weight537.56 g/mol
Exact Mass537.24
IUPAC NameN'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide
SMILESCN(C)/C(CC1(c2cccc(N3Cc4c(cc(CNCC(O)CF)cc4C(F)(F)F)C3=O)c2)COC1)=N\N
InChIInChI=1S/C26H31F4N5O3/c1-34(2)23(33-31)9-25(14-38-15-25)17-4-3-5-18(8-17)35-13-21-20(24(35)37)6-16(7-22(21)26(28,29)30)11-32-12-19(36)10-27/h3-8,19,32,36H,9-15,31H2,1-2H3/b33-23-
InChIKeyNTBXNHOKWYPQFX-SNCSUOKWSA-N
XLogP2.78
TPSA103.42 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.56
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[3-[3-[(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350361
2-[3-[1-hydroxy-1-(4-methyl-5-sulfanylidene-1H-1,2,4-triazol-3-yl)propan-2-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139350982
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-[[(1-hydroxycyclopropyl)methylamino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethyl-N'-(methylideneamino)ethanimidamide
CID 139360844
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
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
6-[(2-cyclobutylmorpholin-4-yl)methyl]-2-[3-[3-[(4-methyl-1,5-dihydro-1,2,4-triazol-5-yl)methyl]oxetan-3-yl]phenyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361203
2-[3-[3-[2-[aminomethyl(methyl)amino]-2-(methylamino)ethyl]oxetan-3-yl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 139361272
2-[3-[3-[5-[(3-fluoro-3-methylpyrrolidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
CID 139361281
2-[3-[3-[(5Z,7Z,9Z)-2-[aminomethyl(methyl)amino]-4-methylidenedodeca-5,7,9,11-tetraenyl]oxetan-3-yl]phenyl]-6-[[(3R)-3-fluoropyrrolidin-1-yl]methyl]-4-(trifluoromethyl)-3H-isoindol-1-one
CID 153329870
2-[3-[3-[5-(5-azaspiro[2.5]octan-5-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methanimidoyl-N-methylethanimidamide
CID 155709991

Frequently Asked Questions

What is the IUPAC name of N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide?
The IUPAC name of N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide (CID 139360852) is N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide.
What is the SMILES notation for N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide?
The canonical SMILES for N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide is CN(C)/C(CC1(c2cccc(N3Cc4c(cc(CNCC(O)CF)cc4C(F)(F)F)C3=O)c2)COC1)=N\N.
What is the InChIKey of N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide?
The InChIKey is NTBXNHOKWYPQFX-SNCSUOKWSA-N. The full InChI is InChI=1S/C26H31F4N5O3/c1-34(2)23(33-31)9-25(14-38-15-25)17-4-3-5-18(8-17)35-13-21-20(24(35)37)6-16(7-22(21)26(28,29)30)11-32-12-19(36)10-27/h3-8,19,32,36H,9-15,31H2,1-2H3/b33-23-.
What are the key properties of N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide?
N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide has a molecular weight of 537.56 g/mol, XLogP of 2.78, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-amino-2-[3-[3-[5-[[(3-fluoro-2-hydroxypropyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N,N-dimethylethanimidamide is sourced from PubChem (CID 139360852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).