1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea

C221H224BrF21N52O10 — CID 157405343

IUPAC1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCC1CCCCN1Cc1ccc(NC(=O)Nc2cc(-c3ccc4ccncc4c3)n(C)n2)cc1C(F)(F)F.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2Br)CC1.Cc1ncc2cc(-c3nc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)ccc2n1.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(CN3CCCCC3)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(CN3CCOCC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1
InChIInChI=1S/C33H31F3N6O.2C28H29F3N6O.C27H27F3N6O2.C27H27F3N6O.C26H28BrN7O.C26H28F3N9O.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;1-18-5-3-4-12-37(18)17-21-8-9-23(14-24(21)28(29,30)31)33-27(38)34-26-15-25(36(2)35-26)20-7-6-19-10-11-32-16-22(19)13-20;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;1-35-24(19-6-5-18-9-10-31-16-21(18)13-19)15-25(34-35)33-26(37)32-22-8-7-20(23(14-22)27(28,29)30)17-36-11-3-2-4-12-36;1-32-9-11-34(12-10-32)17-20-5-6-22(14-23(20)27)29-26(35)30-25-15-24(33(2)31-25)19-4-3-18-7-8-28-16-21(18)13-19;1-16-30-14-19-12-17(5-7-22(19)31-16)23-33-24(35-37(23)3)34-25(39)32-20-6-4-18(21(13-20)26(27,28)29)15-38-10-8-36(2)9-11-38;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);6-11,13-16,18H,3-5,12,17H2,1-2H3,(H2,33,34,35,38);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);5-10,13-16H,2-4,11-12,17H2,1H3,(H2,32,33,34,37);3-8,13-16H,9-12,17H2,1-2H3,(H2,29,30,31,35);4-7,12-14H,8-11,15H2,1-3H3,(H2,32,34,35,39);2-7,12-15H,8-11,16H2,1H3,(H2,31,32,33,36)
InChIKeyBNQPRMPLQKJPSK-UHFFFAOYSA-N
MW4247.44 g/mol
LogP46.63
Rot. Bonds41

About 1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-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-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (PubChem CID 157405343) has the molecular formula C221H224BrF21N52O10 and a molecular weight of 4247.44 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-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-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-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
PubChem CID157405343
Molecular FormulaC221H224BrF21N52O10
Molecular Weight4247.44 g/mol
Exact Mass4243.75
IUPAC Name1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
SMILESCC1CCCCN1Cc1ccc(NC(=O)Nc2cc(-c3ccc4ccncc4c3)n(C)n2)cc1C(F)(F)F.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2Br)CC1.Cc1ncc2cc(-c3nc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)ccc2n1.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(CN3CCCCC3)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(CN3CCOCC3)c(C(F)(F)F)c2)cc1-c1ccc2ccncc2c1
InChIInChI=1S/C33H31F3N6O.2C28H29F3N6O.C27H27F3N6O2.C27H27F3N6O.C26H28BrN7O.C26H28F3N9O.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;1-18-5-3-4-12-37(18)17-21-8-9-23(14-24(21)28(29,30)31)33-27(38)34-26-15-25(36(2)35-26)20-7-6-19-10-11-32-16-22(19)13-20;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;1-35-24(19-6-5-18-9-10-31-16-21(18)13-19)15-25(34-35)33-26(37)32-22-8-7-20(23(14-22)27(28,29)30)17-36-11-3-2-4-12-36;1-32-9-11-34(12-10-32)17-20-5-6-22(14-23(20)27)29-26(35)30-25-15-24(33(2)31-25)19-4-3-18-7-8-28-16-21(18)13-19;1-16-30-14-19-12-17(5-7-22(19)31-16)23-33-24(35-37(23)3)34-25(39)32-20-6-4-18(21(13-20)26(27,28)29)15-38-10-8-36(2)9-11-38;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);6-11,13-16,18H,3-5,12,17H2,1-2H3,(H2,33,34,35,38);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);5-10,13-16H,2-4,11-12,17H2,1H3,(H2,32,33,34,37);3-8,13-16H,9-12,17H2,1-2H3,(H2,29,30,31,35);4-7,12-14H,8-11,15H2,1-3H3,(H2,32,34,35,39);2-7,12-15H,8-11,16H2,1H3,(H2,31,32,33,36)
InChIKeyBNQPRMPLQKJPSK-UHFFFAOYSA-N
XLogP46.63
TPSA662.36 Ų
H-Bond Donors17
H-Bond Acceptors46
Rotatable Bonds41
Heavy Atoms305
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004247.44
LogP ≤ 546.63
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1046

Analyze 1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea with MolForge

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Related Compounds

CID 157662133
CID 157662133
1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 158605096
4-Aminocyclohexan-1-ol;6-bromo-8-ethyl-2-iodoquinazoline;4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexan-1-ol;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159562351
1-[5-(1-Aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[5-(1-aminoisoquinolin-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-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[1-methyl-5-(2-methylpyrido[2,3-d]pyrimidin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 160237553
CID 162052583
CID 162052583

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-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-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-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea (CID 157405343) is 1-[4-(azepan-1-ylmethyl)-3-(trifluoromethyl)phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-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-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-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-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is CC1CCCCN1Cc1ccc(NC(=O)Nc2cc(-c3ccc4ccncc4c3)n(C)n2)cc1C(F)(F)F.CN1CCN(Cc2ccc(NC(=O)Nc3cc(-c4ccc5ccncc5c4)n(C)n3)cc2Br)CC1.Cc1ncc2cc(-c3nc(NC(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)nn3C)ccc2n1.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(CN3CCCCC3)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(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-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea?
The InChIKey is BNQPRMPLQKJPSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31F3N6O.2C28H29F3N6O.C27H27F3N6O2.C27H27F3N6O.C26H28BrN7O.C26H28F3N9O.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;1-18-5-3-4-12-37(18)17-21-8-9-23(14-24(21)28(29,30)31)33-27(38)34-26-15-25(36(2)35-26)20-7-6-19-10-11-32-16-22(19)13-20;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;1-35-24(19-6-5-18-9-10-31-16-21(18)13-19)15-25(34-35)33-26(37)32-22-8-7-20(23(14-22)27(28,29)30)17-36-11-3-2-4-12-36;1-32-9-11-34(12-10-32)17-20-5-6-22(14-23(20)27)29-26(35)30-25-15-24(33(2)31-25)19-4-3-18-7-8-28-16-21(18)13-19;1-16-30-14-19-12-17(5-7-22(19)31-16)23-33-24(35-37(23)3)34-25(39)32-20-6-4-18(21(13-20)26(27,28)29)15-38-10-8-36(2)9-11-38;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);6-11,13-16,18H,3-5,12,17H2,1-2H3,(H2,33,34,35,38);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);5-10,13-16H,2-4,11-12,17H2,1H3,(H2,32,33,34,37);3-8,13-16H,9-12,17H2,1-2H3,(H2,29,30,31,35);4-7,12-14H,8-11,15H2,1-3H3,(H2,32,34,35,39);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-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-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-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea has a molecular weight of 4247.44 g/mol, XLogP of 46.63, 41 rotatable bonds, 17 hydrogen bond donors, and 46 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-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]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-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]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-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea is sourced from PubChem (CID 157405343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).