1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C225H231F24N53O11 — CID 162052583

IUPAC1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCC(C)N1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3nc(-c4ccc5ccncc5c4)n(C)n3)cc2C(F)(F)F)CC1.Cn1nc(NC(=O)Nc2ccc(CN3CCC(O)CC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1.Cn1nc(NC(=O)Nc2ccc(CN3CCC(c4ccccc4)CC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1.Cn1nc(NC(=O)Nc2ccc(CN3CCCCCC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1.Cn1nc(NC(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1.Cn1nc(NC(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1
InChIInChI=1S/C33H31F3N6O.C29H32F3N7O.C28H30F3N7O2.C28H30F3N7O.C28H29F3N6O.C27H27F3N6O2.C26H27F3N8O.C26H25F3N6O2/c1-41-30(25-8-7-23-11-14-37-20-27(23)17-25)19-31(40-41)39-32(43)38-28-10-9-26(29(18-28)33(34,35)36)21-42-15-12-24(13-16-42)22-5-3-2-4-6-22;1-19(2)39-12-10-38(11-13-39)18-22-6-7-24(15-25(22)29(30,31)32)34-28(40)35-27-16-26(37(3)36-27)21-5-4-20-8-9-33-17-23(20)14-21;1-36-25(20-3-2-19-6-7-32-17-22(19)14-20)16-26(35-36)34-27(40)33-23-5-4-21(24(15-23)28(29,30)31)18-38-10-8-37(9-11-38)12-13-39;1-3-37-10-12-38(13-11-37)18-21-6-7-23(15-24(21)28(29,30)31)33-27(39)34-26-16-25(36(2)35-26)20-5-4-19-8-9-32-17-22(19)14-20;1-36-25(20-7-6-19-10-11-32-17-22(19)14-20)16-26(35-36)34-27(38)33-23-9-8-21(24(15-23)28(29,30)31)18-37-12-4-2-3-5-13-37;1-35-24(18-3-2-17-6-9-31-15-20(17)12-18)14-25(34-35)33-26(38)32-21-5-4-19(23(13-21)27(28,29)30)16-36-10-7-22(37)8-11-36;1-35-9-11-37(12-10-35)16-19-5-6-21(14-22(19)26(27,28)29)31-25(38)33-24-32-23(36(2)34-24)18-4-3-17-7-8-30-15-20(17)13-18;1-34-23(18-3-2-17-6-7-30-15-20(17)12-18)14-24(33-34)32-25(36)31-21-5-4-19(22(13-21)26(27,28)29)16-35-8-10-37-11-9-35/h2-11,14,17-20,24H,12-13,15-16,21H2,1H3,(H2,38,39,40,43);4-9,14-17,19H,10-13,18H2,1-3H3,(H2,34,35,36,40);2-7,14-17,39H,8-13,18H2,1H3,(H2,33,34,35,40);4-9,14-17H,3,10-13,18H2,1-2H3,(H2,33,34,35,39);6-11,14-17H,2-5,12-13,18H2,1H3,(H2,33,34,35,38);2-6,9,12-15,22,37H,7-8,10-11,16H2,1H3,(H2,32,33,34,38);3-8,13-15H,9-12,16H2,1-2H3,(H2,31,33,34,38);2-7,12-15H,8-11,16H2,1H3,(H2,31,32,33,36)
InChIKeyYYSXFEURSKABKX-UHFFFAOYSA-N
MW4309.63 g/mol
LogP44.85
Rot. Bonds45

About 1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 162052583) has the molecular formula C225H231F24N53O11 and a molecular weight of 4309.63 g/mol. Its IUPAC name is 1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.

Molecular Properties

Compound Name1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID162052583
Molecular FormulaC225H231F24N53O11
Molecular Weight4309.63 g/mol
Exact Mass4306.88
IUPAC Name1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCC(C)N1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3nc(-c4ccc5ccncc5c4)n(C)n3)cc2C(F)(F)F)CC1.Cn1nc(NC(=O)Nc2ccc(CN3CCC(O)CC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1.Cn1nc(NC(=O)Nc2ccc(CN3CCC(c4ccccc4)CC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1.Cn1nc(NC(=O)Nc2ccc(CN3CCCCCC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1.Cn1nc(NC(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1.Cn1nc(NC(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1
InChIInChI=1S/C33H31F3N6O.C29H32F3N7O.C28H30F3N7O2.C28H30F3N7O.C28H29F3N6O.C27H27F3N6O2.C26H27F3N8O.C26H25F3N6O2/c1-41-30(25-8-7-23-11-14-37-20-27(23)17-25)19-31(40-41)39-32(43)38-28-10-9-26(29(18-28)33(34,35)36)21-42-15-12-24(13-16-42)22-5-3-2-4-6-22;1-19(2)39-12-10-38(11-13-39)18-22-6-7-24(15-25(22)29(30,31)32)34-28(40)35-27-16-26(37(3)36-27)21-5-4-20-8-9-33-17-23(20)14-21;1-36-25(20-3-2-19-6-7-32-17-22(19)14-20)16-26(35-36)34-27(40)33-23-5-4-21(24(15-23)28(29,30)31)18-38-10-8-37(9-11-38)12-13-39;1-3-37-10-12-38(13-11-37)18-21-6-7-23(15-24(21)28(29,30)31)33-27(39)34-26-16-25(36(2)35-26)20-5-4-19-8-9-32-17-22(19)14-20;1-36-25(20-7-6-19-10-11-32-17-22(19)14-20)16-26(35-36)34-27(38)33-23-9-8-21(24(15-23)28(29,30)31)18-37-12-4-2-3-5-13-37;1-35-24(18-3-2-17-6-9-31-15-20(17)12-18)14-25(34-35)33-26(38)32-21-5-4-19(23(13-21)27(28,29)30)16-36-10-7-22(37)8-11-36;1-35-9-11-37(12-10-35)16-19-5-6-21(14-22(19)26(27,28)29)31-25(38)33-24-32-23(36(2)34-24)18-4-3-17-7-8-30-15-20(17)13-18;1-34-23(18-3-2-17-6-7-30-15-20(17)12-18)14-24(33-34)32-25(36)31-21-5-4-19(22(13-21)26(27,28)29)16-35-8-10-37-11-9-35/h2-11,14,17-20,24H,12-13,15-16,21H2,1H3,(H2,38,39,40,43);4-9,14-17,19H,10-13,18H2,1-3H3,(H2,34,35,36,40);2-7,14-17,39H,8-13,18H2,1H3,(H2,33,34,35,40);4-9,14-17H,3,10-13,18H2,1-2H3,(H2,33,34,35,39);6-11,14-17H,2-5,12-13,18H2,1H3,(H2,33,34,35,38);2-6,9,12-15,22,37H,7-8,10-11,16H2,1H3,(H2,32,33,34,38);3-8,13-15H,9-12,16H2,1-2H3,(H2,31,33,34,38);2-7,12-15H,8-11,16H2,1H3,(H2,31,32,33,36)
InChIKeyYYSXFEURSKABKX-UHFFFAOYSA-N
XLogP44.85
TPSA676.18 Ų
H-Bond Donors18
H-Bond Acceptors48
Rotatable Bonds45
Heavy Atoms313
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004309.63
LogP ≤ 544.85
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1048

Analyze 1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The IUPAC name of 1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 162052583) is 1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea.
What is the SMILES notation for 1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The canonical SMILES for 1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CC(C)N1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2C(F)(F)F)CC1.CCN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2C(F)(F)F)CC1.CN1CCN(Cc2ccc(NC(=O)Nc3nc(-c4ccc5ccncc5c4)n(C)n3)cc2C(F)(F)F)CC1.Cn1nc(NC(=O)Nc2ccc(CN3CCC(O)CC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1.Cn1nc(NC(=O)Nc2ccc(CN3CCC(c4ccccc4)CC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1.Cn1nc(NC(=O)Nc2ccc(CN3CCCCCC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1.Cn1nc(NC(=O)Nc2ccc(CN3CCN(CCO)CC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1.Cn1nc(NC(=O)Nc2ccc(CN3CCOCC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1.
What is the InChIKey of 1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is YYSXFEURSKABKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O.C29H32F3N7O.C28H30F3N7O2.C28H30F3N7O.C28H29F3N6O.C27H27F3N6O2.C26H27F3N8O.C26H25F3N6O2/c1-41-30(25-8-7-23-11-14-37-20-27(23)17-25)19-31(40-41)39-32(43)38-28-10-9-26(29(18-28)33(34,35)36)21-42-15-12-24(13-16-42)22-5-3-2-4-6-22;1-19(2)39-12-10-38(11-13-39)18-22-6-7-24(15-25(22)29(30,31)32)34-28(40)35-27-16-26(37(3)36-27)21-5-4-20-8-9-33-17-23(20)14-21;1-36-25(20-3-2-19-6-7-32-17-22(19)14-20)16-26(35-36)34-27(40)33-23-5-4-21(24(15-23)28(29,30)31)18-38-10-8-37(9-11-38)12-13-39;1-3-37-10-12-38(13-11-37)18-21-6-7-23(15-24(21)28(29,30)31)33-27(39)34-26-16-25(36(2)35-26)20-5-4-19-8-9-32-17-22(19)14-20;1-36-25(20-7-6-19-10-11-32-17-22(19)14-20)16-26(35-36)34-27(38)33-23-9-8-21(24(15-23)28(29,30)31)18-37-12-4-2-3-5-13-37;1-35-24(18-3-2-17-6-9-31-15-20(17)12-18)14-25(34-35)33-26(38)32-21-5-4-19(23(13-21)27(28,29)30)16-36-10-7-22(37)8-11-36;1-35-9-11-37(12-10-35)16-19-5-6-21(14-22(19)26(27,28)29)31-25(38)33-24-32-23(36(2)34-24)18-4-3-17-7-8-30-15-20(17)13-18;1-34-23(18-3-2-17-6-7-30-15-20(17)12-18)14-24(33-34)32-25(36)31-21-5-4-19(22(13-21)26(27,28)29)16-35-8-10-37-11-9-35/h2-11,14,17-20,24H,12-13,15-16,21H2,1H3,(H2,38,39,40,43);4-9,14-17,19H,10-13,18H2,1-3H3,(H2,34,35,36,40);2-7,14-17,39H,8-13,18H2,1H3,(H2,33,34,35,40);4-9,14-17H,3,10-13,18H2,1-2H3,(H2,33,34,35,39);6-11,14-17H,2-5,12-13,18H2,1H3,(H2,33,34,35,38);2-6,9,12-15,22,37H,7-8,10-11,16H2,1H3,(H2,32,33,34,38);3-8,13-15H,9-12,16H2,1-2H3,(H2,31,33,34,38);2-7,12-15H,8-11,16H2,1H3,(H2,31,32,33,36).
What are the key properties of 1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 4309.63 g/mol, XLogP of 44.85, 45 rotatable bonds, 18 hydrogen bond donors, and 48 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[4-[(4-hydroxypiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-phenylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methyl-1,2,4-triazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 162052583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).