cyclobutane;N-[2-[3-[6-[[4-[2-[4-[4-[3-[[(ethenylamino)-methylamino]methyl]-4-formylphenyl]piperazin-1-yl]phenyl]ethyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;formaldehyde;pentane

C57H78F3N11O3 — CID 171511060

IUPACcyclobutane;N-[2-[3-[6-[[4-[2-[4-[4-[3-[[(ethenylamino)-methylamino]methyl]-4-formylphenyl]piperazin-1-yl]phenyl]ethyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;formaldehyde;pentane
SMILESC1CCC1.C=CNN(C)Cc1cc(N2CCN(c3ccc(CCN4CCN(Cc5cc(C(F)(F)F)c6cn(-c7cccc(CCN(C)/C=N\N=C)c7)c(=O)n6c5)CC4)cc3)CC2)ccc1C=O.C=O.CCCCC
InChIInChI=1S/C47H56F3N11O2.C5H12.C4H8.CH2O/c1-5-53-55(4)32-40-29-42(14-11-39(40)34-62)59-25-23-58(24-26-59)41-12-9-36(10-13-41)16-18-56-19-21-57(22-20-56)30-38-28-44(47(48,49)50)45-33-60(46(63)61(45)31-38)43-8-6-7-37(27-43)15-17-54(3)35-52-51-2;1-3-5-4-2;1-2-4-3-1;1-2/h5-14,27-29,31,33-35,53H,1-2,15-26,30,32H2,3-4H3;3-5H2,1-2H3;1-4H2;1H2/b52-35-;;;
InChIKeyWHWVSZXJOWHAKV-KKIFMNSBSA-N
MW1022.32 g/mol
LogP9.38
Rot. Bonds20

About cyclobutane;N-[2-[3-[6-[[4-[2-[4-[4-[3-[[(ethenylamino)-methylamino]methyl]-4-formylphenyl]piperazin-1-yl]phenyl]ethyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;formaldehyde;pentane

cyclobutane;N-[2-[3-[6-[[4-[2-[4-[4-[3-[[(ethenylamino)-methylamino]methyl]-4-formylphenyl]piperazin-1-yl]phenyl]ethyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;formaldehyde;pentane (PubChem CID 171511060) has the molecular formula C57H78F3N11O3 and a molecular weight of 1022.32 g/mol. Its IUPAC name is cyclobutane;N-[2-[3-[6-[[4-[2-[4-[4-[3-[[(ethenylamino)-methylamino]methyl]-4-formylphenyl]piperazin-1-yl]phenyl]ethyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;formaldehyde;pentane.

Molecular Properties

Compound Namecyclobutane;N-[2-[3-[6-[[4-[2-[4-[4-[3-[[(ethenylamino)-methylamino]methyl]-4-formylphenyl]piperazin-1-yl]phenyl]ethyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;formaldehyde;pentane
PubChem CID171511060
Molecular FormulaC57H78F3N11O3
Molecular Weight1022.32 g/mol
Exact Mass1021.62
IUPAC Namecyclobutane;N-[2-[3-[6-[[4-[2-[4-[4-[3-[[(ethenylamino)-methylamino]methyl]-4-formylphenyl]piperazin-1-yl]phenyl]ethyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;formaldehyde;pentane
SMILESC1CCC1.C=CNN(C)Cc1cc(N2CCN(c3ccc(CCN4CCN(Cc5cc(C(F)(F)F)c6cn(-c7cccc(CCN(C)/C=N\N=C)c7)c(=O)n6c5)CC4)cc3)CC2)ccc1C=O.C=O.CCCCC
InChIInChI=1S/C47H56F3N11O2.C5H12.C4H8.CH2O/c1-5-53-55(4)32-40-29-42(14-11-39(40)34-62)59-25-23-58(24-26-59)41-12-9-36(10-13-41)16-18-56-19-21-57(22-20-56)30-38-28-44(47(48,49)50)45-33-60(46(63)61(45)31-38)43-8-6-7-37(27-43)15-17-54(3)35-52-51-2;1-3-5-4-2;1-2-4-3-1;1-2/h5-14,27-29,31,33-35,53H,1-2,15-26,30,32H2,3-4H3;3-5H2,1-2H3;1-4H2;1H2/b52-35-;;;
InChIKeyWHWVSZXJOWHAKV-KKIFMNSBSA-N
XLogP9.38
TPSA116.74 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.32
LogP ≤ 59.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', '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

N-[2-[3-[6-[[4-[3-(dimethylamino)propyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide
CID 171510751
cyclobutane;N-[2-[3-[6-[[4-[2-(dimethylamino)ethoxy]piperidin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;2-[[(2,6-dioxopiperidin-3-yl)-methylamino]methyl]-4-[4-(4-formylphenyl)piperidin-1-yl]benzaldehyde
CID 171511353
[1-[[2-[3-[2-[methyl-[(Z)-(methylidenehydrazinylidene)methyl]amino]ethyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl] 4-[[4-(4-formylphenyl)piperazin-1-yl]methyl]piperidine-1-carboxylate
CID 171510786
N-methyl-N'-(methylideneamino)-N-[2-[3-[3-oxo-6-[[4-[2-[4-[[1-[1-oxo-2-(prop-1-enylamino)-3H-isoindol-5-yl]piperidin-4-yl]methyl]piperazin-1-yl]ethoxy]piperidin-1-yl]methyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]methanimidamide
CID 171511029
4-[4-[4-formyl-3-[[methyl-(5-oxopentanoylamino)amino]methyl]phenyl]piperazin-1-yl]-N-methyl-N-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]ethyl]benzamide
CID 171510800
CID 171511263
CID 171511263
cyclobutane;6-[[2-(dimethylamino)ethyl-methylamino]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one;ethane;2-[6-[4-(4-formylphenyl)piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanedial;N-methylmethanamine
CID 171510718
cyclobutane;N-methylformamide;2-[6-[4-[[1-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]pentanal
CID 171511254
N-[(2R)-2-cyclobutyl-2-[3-[5-[[4-[2-[4-[4-[4-ethenyl-3-[[(ethenylamino)-methylamino]methyl]phenyl]phenyl]piperidin-1-yl]-2-oxoethyl]piperidin-1-yl]methyl]-2-oxo-3-(trifluoromethyl)-1,3-diazonin-1-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide
CID 171510792
cyclobutane;4-fluoro-2-formyl-N-methyl-N-[5-(methylamino)-1,5-dioxopentan-2-yl]-5-[4-[[1-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]methyl]piperazin-1-yl]benzamide;formic acid
CID 171511008
6-[[(3S)-3-methylpiperidin-1-yl]methyl]-2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-8-(trifluoromethyl)imidazo[1,5-a]pyridin-3-one
CID 166079037
N-[6-[4-[[4-[2-[1-[[2-[3-[(4-methyl-1,2,4-triazol-3-yl)methyl]phenyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-6-yl]methyl]piperidin-4-yl]oxyethyl]piperazin-1-yl]methyl]piperidin-1-yl]-3-oxo-1H-isoindol-2-yl]formamide
CID 171511023

Frequently Asked Questions

What is the IUPAC name of cyclobutane;N-[2-[3-[6-[[4-[2-[4-[4-[3-[[(ethenylamino)-methylamino]methyl]-4-formylphenyl]piperazin-1-yl]phenyl]ethyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;formaldehyde;pentane?
The IUPAC name of cyclobutane;N-[2-[3-[6-[[4-[2-[4-[4-[3-[[(ethenylamino)-methylamino]methyl]-4-formylphenyl]piperazin-1-yl]phenyl]ethyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;formaldehyde;pentane (CID 171511060) is cyclobutane;N-[2-[3-[6-[[4-[2-[4-[4-[3-[[(ethenylamino)-methylamino]methyl]-4-formylphenyl]piperazin-1-yl]phenyl]ethyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;formaldehyde;pentane.
What is the SMILES notation for cyclobutane;N-[2-[3-[6-[[4-[2-[4-[4-[3-[[(ethenylamino)-methylamino]methyl]-4-formylphenyl]piperazin-1-yl]phenyl]ethyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;formaldehyde;pentane?
The canonical SMILES for cyclobutane;N-[2-[3-[6-[[4-[2-[4-[4-[3-[[(ethenylamino)-methylamino]methyl]-4-formylphenyl]piperazin-1-yl]phenyl]ethyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;formaldehyde;pentane is C1CCC1.C=CNN(C)Cc1cc(N2CCN(c3ccc(CCN4CCN(Cc5cc(C(F)(F)F)c6cn(-c7cccc(CCN(C)/C=N\N=C)c7)c(=O)n6c5)CC4)cc3)CC2)ccc1C=O.C=O.CCCCC.
What is the InChIKey of cyclobutane;N-[2-[3-[6-[[4-[2-[4-[4-[3-[[(ethenylamino)-methylamino]methyl]-4-formylphenyl]piperazin-1-yl]phenyl]ethyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;formaldehyde;pentane?
The InChIKey is WHWVSZXJOWHAKV-KKIFMNSBSA-N. The full InChI is InChI=1S/C47H56F3N11O2.C5H12.C4H8.CH2O/c1-5-53-55(4)32-40-29-42(14-11-39(40)34-62)59-25-23-58(24-26-59)41-12-9-36(10-13-41)16-18-56-19-21-57(22-20-56)30-38-28-44(47(48,49)50)45-33-60(46(63)61(45)31-38)43-8-6-7-37(27-43)15-17-54(3)35-52-51-2;1-3-5-4-2;1-2-4-3-1;1-2/h5-14,27-29,31,33-35,53H,1-2,15-26,30,32H2,3-4H3;3-5H2,1-2H3;1-4H2;1H2/b52-35-;;;.
What are the key properties of cyclobutane;N-[2-[3-[6-[[4-[2-[4-[4-[3-[[(ethenylamino)-methylamino]methyl]-4-formylphenyl]piperazin-1-yl]phenyl]ethyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;formaldehyde;pentane?
cyclobutane;N-[2-[3-[6-[[4-[2-[4-[4-[3-[[(ethenylamino)-methylamino]methyl]-4-formylphenyl]piperazin-1-yl]phenyl]ethyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;formaldehyde;pentane has a molecular weight of 1022.32 g/mol, XLogP of 9.38, 20 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cyclobutane;N-[2-[3-[6-[[4-[2-[4-[4-[3-[[(ethenylamino)-methylamino]methyl]-4-formylphenyl]piperazin-1-yl]phenyl]ethyl]piperazin-1-yl]methyl]-3-oxo-8-(trifluoromethyl)imidazo[1,5-a]pyridin-2-yl]phenyl]ethyl]-N-methyl-N'-(methylideneamino)methanimidamide;formaldehyde;pentane is sourced from PubChem (CID 171511060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).