2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

C32H39F5N6O — CID 164868875

IUPAC2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCN(C)C(C(C)C)C5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1)N(C)/C=N/[H]
InChIInChI=1S/C32H39F5N6O/c1-20(2)27-16-42(9-8-40(27)3)14-21-10-24-25(26(11-21)32(35,36)37)15-43(29(24)44)23-7-5-6-22(12-23)30(17-31(33,34)18-30)13-28(39)41(4)19-38/h5-7,10-12,19-20,27,38-39H,8-9,13-18H2,1-4H3/b38-19+,39-28-
InChIKeyBBAZQYARMBQZCN-KYWFLZSLSA-N
MW618.70 g/mol
LogP6.21
Rot. Bonds8

About 2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 164868875) has the molecular formula C32H39F5N6O and a molecular weight of 618.70 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

Compound Name2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
PubChem CID164868875
Molecular FormulaC32H39F5N6O
Molecular Weight618.70 g/mol
Exact Mass618.31
IUPAC Name2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
SMILES[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCN(C)C(C(C)C)C5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1)N(C)/C=N/[H]
InChIInChI=1S/C32H39F5N6O/c1-20(2)27-16-42(9-8-40(27)3)14-21-10-24-25(26(11-21)32(35,36)37)15-43(29(24)44)23-7-5-6-22(12-23)30(17-31(33,34)18-30)13-28(39)41(4)19-38/h5-7,10-12,19-20,27,38-39H,8-9,13-18H2,1-4H3/b38-19+,39-28-
InChIKeyBBAZQYARMBQZCN-KYWFLZSLSA-N
XLogP6.21
TPSA77.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.70
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-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

2-[6-[4-[3-(Trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindole-5-carboxamide
CID 59799367
1-[5-(2-Dimethylaminoethylaminocarbonyl)isoindolin-2-yl]-6-[4-(3-trifluoromethylphenyl)piperazin-1-yl]hexan-1-one
CID 59799381
(3S)-4-[2-[2-(2,4-difluorophenyl)ethyl]-3-oxo-1H-isoindol-5-yl]-3-methyl-N'-[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 69289295
(3S)-N-[2-[2-(2,4-difluorophenyl)ethyl]-3-oxo-1H-isoindol-5-yl]-3-methyl-N-[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]piperazine-1-carboximidamide
CID 69289297
2-Methyl-1-[2-[6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]hexanoyl]-1,3-dihydroisoindol-5-yl]octan-1-one
CID 70325974
5-[1-[(Z)-2-aminoethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one
CID 71158180
N,N',3-trimethyl-N-(2-methylprop-1-enyl)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]hexanimidamide
CID 139361055
5-[1-[(Z)-2-(methylideneamino)ethenyl]-3-[4-(4-propan-2-ylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-2H-pyrazin-6-yl]-2,3-dihydroisoindol-1-one
CID 143578237
2-[3-cyano-1-[3-[5-[[3-(methoxymethyl)azepan-1-yl]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
CID 155324520
2-[3-cyano-1-[3-[5-[[(3,3-difluorocyclopentyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
CID 155324533
2-[3-cyano-1-[3-[5-[[(6,6-difluoro-3-bicyclo[3.1.0]hexanyl)amino]methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
CID 155324538
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

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?
The IUPAC name of 2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (CID 164868875) is 2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.
What is the SMILES notation for 2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?
The canonical SMILES for 2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is [H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCN(C)C(C(C)C)C5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1)N(C)/C=N/[H].
What is the InChIKey of 2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?
The InChIKey is BBAZQYARMBQZCN-KYWFLZSLSA-N. The full InChI is InChI=1S/C32H39F5N6O/c1-20(2)27-16-42(9-8-40(27)3)14-21-10-24-25(26(11-21)32(35,36)37)15-43(29(24)44)23-7-5-6-22(12-23)30(17-31(33,34)18-30)13-28(39)41(4)19-38/h5-7,10-12,19-20,27,38-39H,8-9,13-18H2,1-4H3/b38-19+,39-28-.
What are the key properties of 2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?
2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 618.70 g/mol, XLogP of 6.21, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,3-difluoro-1-[3-[5-[(4-methyl-3-propan-2-ylpiperazin-1-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 164868875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).