cyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

C31H37F5N6O — CID 164868852

IUPACcyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
SMILESC1CC1.[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCNCC5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1)N(C)/C=N/[H]
InChIInChI=1S/C28H31F5N6O.C3H6/c1-37(17-34)24(35)12-26(15-27(29,30)16-26)19-3-2-4-20(11-19)39-14-22-21(25(39)40)9-18(10-23(22)28(31,32)33)13-38-7-5-36-6-8-38;1-2-3-1/h2-4,9-11,17,34-36H,5-8,12-16H2,1H3;1-3H2/b34-17+,35-24-;
InChIKeyQGHIXXQMNROHNH-PKSBFZOQSA-N
MW604.67 g/mol
LogP6.01
Rot. Bonds7

About cyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide

cyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (PubChem CID 164868852) has the molecular formula C31H37F5N6O and a molecular weight of 604.67 g/mol. Its IUPAC name is cyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.

Molecular Properties

Compound Namecyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
PubChem CID164868852
Molecular FormulaC31H37F5N6O
Molecular Weight604.67 g/mol
Exact Mass604.29
IUPAC Namecyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
SMILESC1CC1.[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCNCC5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1)N(C)/C=N/[H]
InChIInChI=1S/C28H31F5N6O.C3H6/c1-37(17-34)24(35)12-26(15-27(29,30)16-26)19-3-2-4-20(11-19)39-14-22-21(25(39)40)9-18(10-23(22)28(31,32)33)13-38-7-5-36-6-8-38;1-2-3-1/h2-4,9-11,17,34-36H,5-8,12-16H2,1H3;1-3H2/b34-17+,35-24-;
InChIKeyQGHIXXQMNROHNH-PKSBFZOQSA-N
XLogP6.01
TPSA86.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.67
LogP ≤ 56.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze cyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide with MolForge

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Related Compounds

1-[5-(2-Dimethylaminoethylaminocarbonyl)isoindolin-2-yl]-6-[4-(3-trifluoromethylphenyl)piperazin-1-yl]hexan-1-one
CID 59799381
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-methyl-N-(methylamino)-3-[3-[3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]propanimidamide
CID 139360991
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-(dimethylamino)phenyl]-2,2-difluoro-N-[[2-(6-methyl-2-oxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]acetamide
CID 144997302
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
6-[[(2,2-difluorospiro[2.3]hexan-5-yl)amino]methyl]-2-phenyl-4-(trifluoromethyl)-3H-isoindol-1-one
CID 155324555
2-[3-cyano-1-[3-[5-[(4,4-difluoro-1,3,3a,5,6,6a-hexahydrocyclopenta[c]pyrrol-2-yl)methyl]-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide
CID 155324618
N-methanimidoyl-N-methyl-5-[3-[5-(2-morpholin-4-ylpropan-2-yl)-3-oxo-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]spiro[2.3]hexane-5-carboximidamide
CID 155449760
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

Frequently Asked Questions

What is the IUPAC name of cyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?
The IUPAC name of cyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide (CID 164868852) is cyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide.
What is the SMILES notation for cyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?
The canonical SMILES for cyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is C1CC1.[H]/N=C(/CC1(c2cccc(N3Cc4c(cc(CN5CCNCC5)cc4C(F)(F)F)C3=O)c2)CC(F)(F)C1)N(C)/C=N/[H].
What is the InChIKey of cyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?
The InChIKey is QGHIXXQMNROHNH-PKSBFZOQSA-N. The full InChI is InChI=1S/C28H31F5N6O.C3H6/c1-37(17-34)24(35)12-26(15-27(29,30)16-26)19-3-2-4-20(11-19)39-14-22-21(25(39)40)9-18(10-23(22)28(31,32)33)13-38-7-5-36-6-8-38;1-2-3-1/h2-4,9-11,17,34-36H,5-8,12-16H2,1H3;1-3H2/b34-17+,35-24-;.
What are the key properties of cyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide?
cyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide has a molecular weight of 604.67 g/mol, XLogP of 6.01, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropane;2-[3,3-difluoro-1-[3-[3-oxo-5-(piperazin-1-ylmethyl)-7-(trifluoromethyl)-1H-isoindol-2-yl]phenyl]cyclobutyl]-N-methanimidoyl-N-methylethanimidamide is sourced from PubChem (CID 164868852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).