2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide

C28H31F4N5O3 — CID 164868859

IUPAC2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide
SMILES[H]/N=C(/C(F)C1(c2cccc(N3Cc4c(cc(CN5CC(C)(OC)C5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H]
InChIInChI=1S/C28H31F4N5O3/c1-26(39-3)12-36(13-26)10-17-7-20-21(22(8-17)28(30,31)32)11-37(25(20)38)19-6-4-5-18(9-19)27(14-40-15-27)23(29)24(34)35(2)16-33/h4-9,16,23,33-34H,10-15H2,1-3H3/b33-16+,34-24-
InChIKeyHMUFUTNRCMWMBT-APTVCTCESA-N
MW561.58 g/mol
LogP4.21
Rot. Bonds8

About 2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide

2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide (PubChem CID 164868859) has the molecular formula C28H31F4N5O3 and a molecular weight of 561.58 g/mol. Its IUPAC name is 2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide.

Molecular Properties

Compound Name2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide
PubChem CID164868859
Molecular FormulaC28H31F4N5O3
Molecular Weight561.58 g/mol
Exact Mass561.24
IUPAC Name2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide
SMILES[H]/N=C(/C(F)C1(c2cccc(N3Cc4c(cc(CN5CC(C)(OC)C5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H]
InChIInChI=1S/C28H31F4N5O3/c1-26(39-3)12-36(13-26)10-17-7-20-21(22(8-17)28(30,31)32)11-37(25(20)38)19-6-4-5-18(9-19)27(14-40-15-27)23(29)24(34)35(2)16-33/h4-9,16,23,33-34H,10-15H2,1-3H3/b33-16+,34-24-
InChIKeyHMUFUTNRCMWMBT-APTVCTCESA-N
XLogP4.21
TPSA92.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.58
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[(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
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
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-[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-cyano-1-[3-[3-oxo-7-(trifluoromethyl)-5-[[(2S)-2-(trifluoromethyl)morpholin-4-yl]methyl]-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
CID 155324540
3,3-difluoro-N-methanimidoyl-N-methyl-1-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutane-1-carboximidamide
CID 155450425
2-cyclobutyl-N-methanimidoyl-N-methyl-2-[3-[5-(morpholin-4-ylmethyl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]ethanimidamide
CID 155451078

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide?
The IUPAC name of 2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide (CID 164868859) is 2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide.
What is the SMILES notation for 2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide?
The canonical SMILES for 2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide is [H]/N=C(/C(F)C1(c2cccc(N3Cc4c(cc(CN5CC(C)(OC)C5)cc4C(F)(F)F)C3=O)c2)COC1)N(C)/C=N/[H].
What is the InChIKey of 2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide?
The InChIKey is HMUFUTNRCMWMBT-APTVCTCESA-N. The full InChI is InChI=1S/C28H31F4N5O3/c1-26(39-3)12-36(13-26)10-17-7-20-21(22(8-17)28(30,31)32)11-37(25(20)38)19-6-4-5-18(9-19)27(14-40-15-27)23(29)24(34)35(2)16-33/h4-9,16,23,33-34H,10-15H2,1-3H3/b33-16+,34-24-.
What are the key properties of 2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide?
2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide has a molecular weight of 561.58 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-methanimidoyl-2-[3-[3-[5-[(3-methoxy-3-methylazetidin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]oxetan-3-yl]-N-methylethanimidamide is sourced from PubChem (CID 164868859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).