3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide

C96H88Cl3F9N16O3 — CID 160895237

IUPAC3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4c(N)ncc5ccc(Cl)cc45)c3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1cnc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/C33H31ClF3N5O.C32H29ClF3N5O.C31H28ClF3N6O/c1-3-41-12-14-42(15-13-41)20-25-7-10-27(18-30(25)33(35,36)37)40-32(43)23-5-4-21(2)22(16-23)8-11-28-29-17-26(34)9-6-24(29)19-39-31(28)38;1-20-3-4-22(15-21(20)7-10-27-28-16-25(33)8-5-23(28)18-38-30(27)37)31(42)39-26-9-6-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41;1-19-16-37-28(13-20(19)5-8-25-26-14-23(32)6-3-21(26)17-38-29(25)36)30(42)39-24-7-4-22(27(15-24)31(33,34)35)18-41-11-9-40(2)10-12-41/h4-7,9-10,16-19H,3,12-15,20H2,1-2H3,(H2,38,39)(H,40,43);3-6,8-9,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42);3-4,6-7,13-17H,9-12,18H2,1-2H3,(H2,36,38)(H,39,42)
InChIKeySOUCXXVHAUXWRP-UHFFFAOYSA-N
MW1791.21 g/mol
LogP18.38
Rot. Bonds13

About 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide (PubChem CID 160895237) has the molecular formula C96H88Cl3F9N16O3 and a molecular weight of 1791.21 g/mol. Its IUPAC name is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
PubChem CID160895237
Molecular FormulaC96H88Cl3F9N16O3
Molecular Weight1791.21 g/mol
Exact Mass1788.61
IUPAC Name3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
SMILESCCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4c(N)ncc5ccc(Cl)cc45)c3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1cnc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12
InChIInChI=1S/C33H31ClF3N5O.C32H29ClF3N5O.C31H28ClF3N6O/c1-3-41-12-14-42(15-13-41)20-25-7-10-27(18-30(25)33(35,36)37)40-32(43)23-5-4-21(2)22(16-23)8-11-28-29-17-26(34)9-6-24(29)19-39-31(28)38;1-20-3-4-22(15-21(20)7-10-27-28-16-25(33)8-5-23(28)18-38-30(27)37)31(42)39-26-9-6-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41;1-19-16-37-28(13-20(19)5-8-25-26-14-23(32)6-3-21(26)17-38-29(25)36)30(42)39-24-7-4-22(27(15-24)31(33,34)35)18-41-11-9-40(2)10-12-41/h4-7,9-10,16-19H,3,12-15,20H2,1-2H3,(H2,38,39)(H,40,43);3-6,8-9,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42);3-4,6-7,13-17H,9-12,18H2,1-2H3,(H2,36,38)(H,39,42)
InChIKeySOUCXXVHAUXWRP-UHFFFAOYSA-N
XLogP18.38
TPSA236.36 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001791.21
LogP ≤ 518.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide with MolForge

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Related Compounds

3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134276571
(3-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-[4-(2-methylquinolin-4-yl)piperazin-1-yl]methanone
CID 58327789
(4-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-[4-(2-methylquinolin-4-yl)piperazin-1-yl]methanone
CID 58327833
(3-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-[4-(2-pyridin-2-yl-ethyl)piperazin-1-yl]methanone
CID 58327877
(4-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-[4-(2-pyridin-2-yl-ethyl)piperazin-1-yl]methanone
CID 58327934
3-[2-(3-amino-6,7-dichloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134264224
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134264283
6-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 134264312
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-3-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134264411
3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide
CID 134264415
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide
CID 134264609
3-[2-(3-amino-8-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 134276567

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The IUPAC name of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide (CID 160895237) is 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide.
What is the SMILES notation for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The canonical SMILES for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide is CCN1CCN(Cc2ccc(NC(=O)c3ccc(C)c(C#Cc4c(N)ncc5ccc(Cl)cc45)c3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.Cc1cnc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1c(N)ncc2ccc(Cl)cc12.
What is the InChIKey of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
The InChIKey is SOUCXXVHAUXWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31ClF3N5O.C32H29ClF3N5O.C31H28ClF3N6O/c1-3-41-12-14-42(15-13-41)20-25-7-10-27(18-30(25)33(35,36)37)40-32(43)23-5-4-21(2)22(16-23)8-11-28-29-17-26(34)9-6-24(29)19-39-31(28)38;1-20-3-4-22(15-21(20)7-10-27-28-16-25(33)8-5-23(28)18-38-30(27)37)31(42)39-26-9-6-24(29(17-26)32(34,35)36)19-41-13-11-40(2)12-14-41;1-19-16-37-28(13-20(19)5-8-25-26-14-23(32)6-3-21(26)17-38-29(25)36)30(42)39-24-7-4-22(27(15-24)31(33,34)35)18-41-11-9-40(2)10-12-41/h4-7,9-10,16-19H,3,12-15,20H2,1-2H3,(H2,38,39)(H,40,43);3-6,8-9,15-18H,11-14,19H2,1-2H3,(H2,37,38)(H,39,42);3-4,6-7,13-17H,9-12,18H2,1-2H3,(H2,36,38)(H,39,42).
What are the key properties of 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide?
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide has a molecular weight of 1791.21 g/mol, XLogP of 18.38, 13 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 160895237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).