6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde

C126H145Br2F15N20O16 — CID 167607543

IUPAC6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde
SMILESCC(C)(C)OC(=O)N1CCC(/N=C/C(=CN)C(O)c2ccc3c4c(cccc24)C(=O)N3)(C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)(C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(CO)cn2)(C(F)(F)F)CC1.CC1(C=O)CCC1.CC1(CN2CCC(/N=C/C(=CN)Cc3ccc4c5c(cccc35)C(=O)N4)(C(F)(F)F)CC2)CCC1.NC=C(/C=N/C1(C(F)(F)F)CCNCC1)Cc1ccc2c3c(cccc13)C(=O)N2.O=C1CCC(Br)C(=O)N1.O=C1Nc2ccc(Br)c3cccc1c23
InChIInChI=1S/C27H31F3N4O.C26H29F3N4O4.C21H21F3N4O.C15H22F3N3O3.C15H20F3N3O3.C11H6BrNO.C6H10O.C5H6BrNO2/c1-25(8-3-9-25)17-34-12-10-26(11-13-34,27(28,29)30)32-16-18(15-31)14-19-6-7-22-23-20(19)4-2-5-21(23)24(35)33-22;1-24(2,3)37-23(36)33-11-9-25(10-12-33,26(27,28)29)31-14-15(13-30)21(34)17-7-8-19-20-16(17)5-4-6-18(20)22(35)32-19;22-21(23,24)20(6-8-26-9-7-20)27-12-13(11-25)10-14-4-5-17-18-15(14)2-1-3-16(18)19(29)28-17;2*1-13(2,3)24-12(23)20-6-4-14(5-7-20,15(16,17)18)21-9-11(10-22)8-19-21;12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9;1-6(5-7)3-2-4-6;6-3-1-2-4(8)7-5(3)9/h2,4-7,15-16H,3,8-14,17,31H2,1H3,(H,33,35);4-8,13-14,21,34H,9-12,30H2,1-3H3,(H,32,35);1-5,11-12,26H,6-10,25H2,(H,28,29);8-9,22H,4-7,10H2,1-3H3;8-10H,4-7H2,1-3H3;1-5H,(H,13,14);5H,2-4H2,1H3;3H,1-2H2,(H,7,8,9)/b18-15?,32-16+;15-13?,31-14+;13-11?,27-12+;;;;;
InChIKeyGBHPYVDNKOTPJS-OLVVWSFXSA-N
MW2640.45 g/mol
LogP24.06
Rot. Bonds19

About 6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde

6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde (PubChem CID 167607543) has the molecular formula C126H145Br2F15N20O16 and a molecular weight of 2640.45 g/mol. Its IUPAC name is 6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde.

Molecular Properties

Compound Name6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde
PubChem CID167607543
Molecular FormulaC126H145Br2F15N20O16
Molecular Weight2640.45 g/mol
Exact Mass2636.93
IUPAC Name6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde
SMILESCC(C)(C)OC(=O)N1CCC(/N=C/C(=CN)C(O)c2ccc3c4c(cccc24)C(=O)N3)(C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)(C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(CO)cn2)(C(F)(F)F)CC1.CC1(C=O)CCC1.CC1(CN2CCC(/N=C/C(=CN)Cc3ccc4c5c(cccc35)C(=O)N4)(C(F)(F)F)CC2)CCC1.NC=C(/C=N/C1(C(F)(F)F)CCNCC1)Cc1ccc2c3c(cccc13)C(=O)N2.O=C1CCC(Br)C(=O)N1.O=C1Nc2ccc(Br)c3cccc1c23
InChIInChI=1S/C27H31F3N4O.C26H29F3N4O4.C21H21F3N4O.C15H22F3N3O3.C15H20F3N3O3.C11H6BrNO.C6H10O.C5H6BrNO2/c1-25(8-3-9-25)17-34-12-10-26(11-13-34,27(28,29)30)32-16-18(15-31)14-19-6-7-22-23-20(19)4-2-5-21(23)24(35)33-22;1-24(2,3)37-23(36)33-11-9-25(10-12-33,26(27,28)29)31-14-15(13-30)21(34)17-7-8-19-20-16(17)5-4-6-18(20)22(35)32-19;22-21(23,24)20(6-8-26-9-7-20)27-12-13(11-25)10-14-4-5-17-18-15(14)2-1-3-16(18)19(29)28-17;2*1-13(2,3)24-12(23)20-6-4-14(5-7-20,15(16,17)18)21-9-11(10-22)8-19-21;12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9;1-6(5-7)3-2-4-6;6-3-1-2-4(8)7-5(3)9/h2,4-7,15-16H,3,8-14,17,31H2,1H3,(H,33,35);4-8,13-14,21,34H,9-12,30H2,1-3H3,(H,32,35);1-5,11-12,26H,6-10,25H2,(H,28,29);8-9,22H,4-7,10H2,1-3H3;8-10H,4-7H2,1-3H3;1-5H,(H,13,14);5H,2-4H2,1H3;3H,1-2H2,(H,7,8,9)/b18-15?,32-16+;15-13?,31-14+;13-11?,27-12+;;;;;
InChIKeyGBHPYVDNKOTPJS-OLVVWSFXSA-N
XLogP24.06
TPSA491.84 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds19
Heavy Atoms179
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002640.45
LogP ≤ 524.06
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde with MolForge

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Launch Full Analysis

Related Compounds

1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)piperidine-1-carboxylate;tert-butyl 4-[4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate;6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one
CID 167548187
3-[2-hydroxy-6-[[1-[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]pyrazol-4-yl]methyl]-2H-benzo[cd]indol-1-yl]piperidine-2,6-dione
CID 155710594
3-bromopiperidine-2,6-dione;tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 167677418
tert-butyl 4-[3-chloro-4-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]piperidine-1-carboxylate
CID 155207662
[4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl methanesulfonate
CID 155194444
bis(3-bromopiperidine-2,6-dione);tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]amino]pyrazol-1-yl]piperidine-1-carboxylate;tert-butyl 4-[4-[(2-oxo-1H-benzo[cd]indol-6-yl)amino]pyrazol-1-yl]piperidine-1-carboxylate;6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-1H-benzo[cd]indol-2-one;3-[6-[[1-[1-(1-methylcyclobutanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;molecular hydrogen
CID 167673541
6-[[1-[4-[(2-diazoazetidin-1-yl)methyl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]pyrazol-4-yl]methyl]-1H-benzo[cd]indol-2-one
CID 162373593
3-[[6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]piperidin-4-yl]iminomethyl]prop-2-enyl]-2-oxobenzo[cd]indol-1-ium-1-ylidene]methyl]piperidine-2,6-dione
CID 155710775
6-[(1-piperidin-4-ylpyrazol-4-yl)methyl]-1H-benzo[cd]indol-2-one;2,2,2-trifluoroacetaldehyde
CID 175762788
tert-butyl 4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-4-isocyanopiperidine-1-carboxylate
CID 164836537
tert-butyl N-[[4-[4-[[1-(2,6-dioxopiperidin-3-yl)-2-oxobenzo[cd]indol-6-yl]methyl]pyrazol-1-yl]-1-[1-(trifluoromethyl)cyclopropanecarbonyl]piperidin-4-yl]methyl]carbamate
CID 155194938
6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;tert-butyl 6-[4-(morpholin-4-ylmethyl)phenoxy]-2-oxobenzo[cd]indole-1-carboxylate;6-hydroxy-1H-benzo[cd]indol-2-one;3-[6-[4-(morpholin-4-ylmethyl)phenoxy]-2-oxobenzo[cd]indol-1-yl]piperidine-2,6-dione;[4-(morpholin-4-ylmethyl)phenyl]boronic acid;6-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-1H-benzo[cd]indol-2-one
CID 167581368

Frequently Asked Questions

What is the IUPAC name of 6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde?
The IUPAC name of 6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde (CID 167607543) is 6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde.
What is the SMILES notation for 6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde?
The canonical SMILES for 6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde is CC(C)(C)OC(=O)N1CCC(/N=C/C(=CN)C(O)c2ccc3c4c(cccc24)C(=O)N3)(C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(C=O)cn2)(C(F)(F)F)CC1.CC(C)(C)OC(=O)N1CCC(n2cc(CO)cn2)(C(F)(F)F)CC1.CC1(C=O)CCC1.CC1(CN2CCC(/N=C/C(=CN)Cc3ccc4c5c(cccc35)C(=O)N4)(C(F)(F)F)CC2)CCC1.NC=C(/C=N/C1(C(F)(F)F)CCNCC1)Cc1ccc2c3c(cccc13)C(=O)N2.O=C1CCC(Br)C(=O)N1.O=C1Nc2ccc(Br)c3cccc1c23.
What is the InChIKey of 6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde?
The InChIKey is GBHPYVDNKOTPJS-OLVVWSFXSA-N. The full InChI is InChI=1S/C27H31F3N4O.C26H29F3N4O4.C21H21F3N4O.C15H22F3N3O3.C15H20F3N3O3.C11H6BrNO.C6H10O.C5H6BrNO2/c1-25(8-3-9-25)17-34-12-10-26(11-13-34,27(28,29)30)32-16-18(15-31)14-19-6-7-22-23-20(19)4-2-5-21(23)24(35)33-22;1-24(2,3)37-23(36)33-11-9-25(10-12-33,26(27,28)29)31-14-15(13-30)21(34)17-7-8-19-20-16(17)5-4-6-18(20)22(35)32-19;22-21(23,24)20(6-8-26-9-7-20)27-12-13(11-25)10-14-4-5-17-18-15(14)2-1-3-16(18)19(29)28-17;2*1-13(2,3)24-12(23)20-6-4-14(5-7-20,15(16,17)18)21-9-11(10-22)8-19-21;12-8-4-5-9-10-6(8)2-1-3-7(10)11(14)13-9;1-6(5-7)3-2-4-6;6-3-1-2-4(8)7-5(3)9/h2,4-7,15-16H,3,8-14,17,31H2,1H3,(H,33,35);4-8,13-14,21,34H,9-12,30H2,1-3H3,(H,32,35);1-5,11-12,26H,6-10,25H2,(H,28,29);8-9,22H,4-7,10H2,1-3H3;8-10H,4-7H2,1-3H3;1-5H,(H,13,14);5H,2-4H2,1H3;3H,1-2H2,(H,7,8,9)/b18-15?,32-16+;15-13?,31-14+;13-11?,27-12+;;;;;.
What are the key properties of 6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde?
6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde has a molecular weight of 2640.45 g/mol, XLogP of 24.06, 19 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-amino-2-[[1-[(1-methylcyclobutyl)methyl]-4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-[3-amino-2-[[4-(trifluoromethyl)piperidin-4-yl]iminomethyl]prop-2-enyl]-1H-benzo[cd]indol-2-one;6-bromo-1H-benzo[cd]indol-2-one;3-bromopiperidine-2,6-dione;tert-butyl 4-[[3-amino-2-[hydroxy-(2-oxo-1H-benzo[cd]indol-6-yl)methyl]prop-2-enylidene]amino]-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-(4-formylpyrazol-1-yl)-4-(trifluoromethyl)piperidine-1-carboxylate;tert-butyl 4-[4-(hydroxymethyl)pyrazol-1-yl]-4-(trifluoromethyl)piperidine-1-carboxylate;1-methylcyclobutane-1-carbaldehyde is sourced from PubChem (CID 167607543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).