1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea

C164H173F18N43O7 — CID 162233694

IUPAC1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ncccc5c4)n(C)n3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4cnc5ccccc5c4)n(C)n3)cc2C(F)(F)F)CC1.Cc1cc2ccc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2cn1.Cc1ccc2ccc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2n1.Cc1nc2ccc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2c(=O)[nH]1
InChIInChI=1S/2C28H30F3N7O.C27H29F3N8O2.3C27H28F3N7O/c1-18-12-19-4-5-20(13-22(19)16-32-18)25-15-26(35-37(25)3)34-27(39)33-23-7-6-21(24(14-23)28(29,30)31)17-38-10-8-36(2)9-11-38;1-18-4-5-19-6-7-20(14-24(19)32-18)25-16-26(35-37(25)3)34-27(39)33-22-9-8-21(23(15-22)28(29,30)31)17-38-12-10-36(2)11-13-38;1-16-31-22-7-5-17(12-20(22)25(39)32-16)23-14-24(35-37(23)3)34-26(40)33-19-6-4-18(21(13-19)27(28,29)30)15-38-10-8-36(2)9-11-38;1-35-10-12-37(13-11-35)17-20-5-7-21(15-22(20)27(28,29)30)32-26(38)33-25-16-24(36(2)34-25)19-6-8-23-18(14-19)4-3-9-31-23;1-35-9-11-37(12-10-35)17-20-5-6-22(14-23(20)27(28,29)30)32-26(38)33-25-15-24(36(2)34-25)19-4-3-18-7-8-31-16-21(18)13-19;1-35-9-11-37(12-10-35)17-19-7-8-21(14-22(19)27(28,29)30)32-26(38)33-25-15-24(36(2)34-25)20-13-18-5-3-4-6-23(18)31-16-20/h4-7,12-16H,8-11,17H2,1-3H3,(H2,33,34,35,39);4-9,14-16H,10-13,17H2,1-3H3,(H2,33,34,35,39);4-7,12-14H,8-11,15H2,1-3H3,(H,31,32,39)(H2,33,34,35,40);3-9,14-16H,10-13,17H2,1-2H3,(H2,32,33,34,38);2*3-8,13-16H,9-12,17H2,1-2H3,(H2,32,33,34,38)
InChIKeyZVTYGECTJHDJSH-UHFFFAOYSA-N
MW3200.45 g/mol
LogP29.89
Rot. Bonds30

About 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea

1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea (PubChem CID 162233694) has the molecular formula C164H173F18N43O7 and a molecular weight of 3200.45 g/mol. Its IUPAC name is 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea.

Molecular Properties

Compound Name1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea
PubChem CID162233694
Molecular FormulaC164H173F18N43O7
Molecular Weight3200.45 g/mol
Exact Mass3198.42
IUPAC Name1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea
SMILESCN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ncccc5c4)n(C)n3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4cnc5ccccc5c4)n(C)n3)cc2C(F)(F)F)CC1.Cc1cc2ccc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2cn1.Cc1ccc2ccc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2n1.Cc1nc2ccc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2c(=O)[nH]1
InChIInChI=1S/2C28H30F3N7O.C27H29F3N8O2.3C27H28F3N7O/c1-18-12-19-4-5-20(13-22(19)16-32-18)25-15-26(35-37(25)3)34-27(39)33-23-7-6-21(24(14-23)28(29,30)31)17-38-10-8-36(2)9-11-38;1-18-4-5-19-6-7-20(14-24(19)32-18)25-16-26(35-37(25)3)34-27(39)33-22-9-8-21(23(15-22)28(29,30)31)17-38-12-10-36(2)11-13-38;1-16-31-22-7-5-17(12-20(22)25(39)32-16)23-14-24(35-37(23)3)34-26(40)33-19-6-4-18(21(13-19)27(28,29)30)15-38-10-8-36(2)9-11-38;1-35-10-12-37(13-11-35)17-20-5-7-21(15-22(20)27(28,29)30)32-26(38)33-25-16-24(36(2)34-25)19-6-8-23-18(14-19)4-3-9-31-23;1-35-9-11-37(12-10-35)17-20-5-6-22(14-23(20)27(28,29)30)32-26(38)33-25-15-24(36(2)34-25)19-4-3-18-7-8-31-16-21(18)13-19;1-35-9-11-37(12-10-35)17-19-7-8-21(14-22(19)27(28,29)30)32-26(38)33-25-15-24(36(2)34-25)20-13-18-5-3-4-6-23(18)31-16-20/h4-7,12-16H,8-11,17H2,1-3H3,(H2,33,34,35,39);4-9,14-16H,10-13,17H2,1-3H3,(H2,33,34,35,39);4-7,12-14H,8-11,15H2,1-3H3,(H,31,32,39)(H2,33,34,35,40);3-9,14-16H,10-13,17H2,1-2H3,(H2,32,33,34,38);2*3-8,13-16H,9-12,17H2,1-2H3,(H2,32,33,34,38)
InChIKeyZVTYGECTJHDJSH-UHFFFAOYSA-N
XLogP29.89
TPSA502.78 Ų
H-Bond Donors13
H-Bond Acceptors37
Rotatable Bonds30
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003200.45
LogP ≤ 529.89
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1037

Analyze 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea with MolForge

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Launch Full Analysis

Related Compounds

PROTAC CBP/P300 Degrader-1
CID 162642580
3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-1-[1-[8-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]octanoyl]piperidin-4-yl]-N-methyl-6,7-dihydro-4H-pyrazolo[4,3-c]pyridine-5-carboxamide
CID 167386038
4-[4-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]propyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168294238
4-[[8-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-8-oxooctyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 168284904
4-[[6-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-6-oxohexyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 154690296
6-[3-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-3-oxopropyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164919431
6-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-2-oxoethyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164919448
6-[2-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]acetyl]-2-(2,6-dioxopiperidin-3-yl)-5,7-dihydropyrrolo[3,4-f]isoindole-1,3-dione
CID 164919449
4-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]methyl]piperazin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177190839
4-[[4-[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]piperidin-1-yl]-4-oxobutyl]amino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177190860
4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidine-1-carboxamide
CID 177190863
3-[6-[4-[[4-[5-acetyl-3-[7-(difluoromethyl)-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-1-yl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-1-yl]cyclohexyl]methyl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 177190869

Frequently Asked Questions

What is the IUPAC name of 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea?
The IUPAC name of 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea (CID 162233694) is 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea.
What is the SMILES notation for 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea?
The canonical SMILES for 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea is CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ncccc5c4)n(C)n3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4cnc5ccccc5c4)n(C)n3)cc2C(F)(F)F)CC1.Cc1cc2ccc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2cn1.Cc1ccc2ccc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2n1.Cc1nc2ccc(-c3cc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)cc2c(=O)[nH]1.
What is the InChIKey of 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea?
The InChIKey is ZVTYGECTJHDJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H30F3N7O.C27H29F3N8O2.3C27H28F3N7O/c1-18-12-19-4-5-20(13-22(19)16-32-18)25-15-26(35-37(25)3)34-27(39)33-23-7-6-21(24(14-23)28(29,30)31)17-38-10-8-36(2)9-11-38;1-18-4-5-19-6-7-20(14-24(19)32-18)25-16-26(35-37(25)3)34-27(39)33-22-9-8-21(23(15-22)28(29,30)31)17-38-12-10-36(2)11-13-38;1-16-31-22-7-5-17(12-20(22)25(39)32-16)23-14-24(35-37(23)3)34-26(40)33-19-6-4-18(21(13-19)27(28,29)30)15-38-10-8-36(2)9-11-38;1-35-10-12-37(13-11-35)17-20-5-7-21(15-22(20)27(28,29)30)32-26(38)33-25-16-24(36(2)34-25)19-6-8-23-18(14-19)4-3-9-31-23;1-35-9-11-37(12-10-35)17-20-5-6-22(14-23(20)27(28,29)30)32-26(38)33-25-15-24(36(2)34-25)19-4-3-18-7-8-31-16-21(18)13-19;1-35-9-11-37(12-10-35)17-19-7-8-21(14-22(19)27(28,29)30)32-26(38)33-25-15-24(36(2)34-25)20-13-18-5-3-4-6-23(18)31-16-20/h4-7,12-16H,8-11,17H2,1-3H3,(H2,33,34,35,39);4-9,14-16H,10-13,17H2,1-3H3,(H2,33,34,35,39);4-7,12-14H,8-11,15H2,1-3H3,(H,31,32,39)(H2,33,34,35,40);3-9,14-16H,10-13,17H2,1-2H3,(H2,32,33,34,38);2*3-8,13-16H,9-12,17H2,1-2H3,(H2,32,33,34,38).
What are the key properties of 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea?
1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea has a molecular weight of 3200.45 g/mol, XLogP of 29.89, 30 rotatable bonds, 13 hydrogen bond donors, and 37 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methyl-4-oxo-3H-quinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-3-ylpyrazol-3-yl)urea;1-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(1-methyl-5-quinolin-6-ylpyrazol-3-yl)urea is sourced from PubChem (CID 162233694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).