4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C195H206ClF21N58O15 — CID 160860570

IUPAC4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCn1nc(-c2ccc(C(=O)NCC(F)(F)F)c(OC)c2)nc1Nc1ccc2[nH]ncc2c1C1CC1.CNCCn1nc(-c2ccc(C(=O)NCC(F)(F)F)cc2)nc1Nc1ccc2[nH]ncc2c1C1CC1.COCCn1nc(-c2ccc(C(=O)NCC(F)(F)F)c(OC)c2)nc1Nc1ccc2[nH]ncc2c1C1CC1.COCCn1nc(-c2ccc(C(=O)NCC(F)(F)F)cc2)nc1Nc1ccc2[nH]ncc2c1C1CC1.O=C(NCC(F)(F)F)c1ccc(-c2nc(Nc3ccc4[nH]ncc4c3C3CC3)n(C3CCNCC3)n2)cc1.[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NC4CC4)cc3)nn2CCOC)c1C1CC1.[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)c(OC)c3)nn2CC(C)C)c1Cl.[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)nn2CC(C)O)c1C1CC1
InChIInChI=1S/C26H27F3N8O.C25H26F3N7O3.C25H29N7O2.C24H25F3N8O.2C24H24F3N7O2.C24H26F3N7O2.C23H25ClF3N7O2/c27-26(28,29)14-31-24(38)17-5-3-16(4-6-17)23-34-25(37(36-23)18-9-11-30-12-10-18)33-21-8-7-20-19(13-32-35-20)22(21)15-1-2-15;1-37-10-9-35-24(31-19-8-7-18-17(12-30-33-18)21(19)14-3-4-14)32-22(34-35)15-5-6-16(20(11-15)38-2)23(36)29-13-25(26,27)28;1-34-13-12-32-25(29-21-11-10-20(27)19(14-26)22(21)15-2-3-15)30-23(31-32)16-4-6-17(7-5-16)24(33)28-18-8-9-18;1-28-10-11-35-23(31-19-9-8-18-17(12-30-33-18)20(19)14-2-3-14)32-21(34-35)15-4-6-16(7-5-15)22(36)29-13-24(25,26)27;1-36-11-10-34-23(30-19-9-8-18-17(12-29-32-18)20(19)14-2-3-14)31-21(33-34)15-4-6-16(7-5-15)22(35)28-13-24(25,26)27;1-3-34-23(30-18-9-8-17-16(11-29-32-17)20(18)13-4-5-13)31-21(33-34)14-6-7-15(19(10-14)36-2)22(35)28-12-24(25,26)27;1-13(35)11-34-23(31-19-9-8-18(29)17(10-28)20(19)14-2-3-14)32-21(33-34)15-4-6-16(7-5-15)22(36)30-12-24(25,26)27;1-12(2)10-34-22(31-17-7-6-16(29)15(9-28)19(17)24)32-20(33-34)13-4-5-14(18(8-13)36-3)21(35)30-11-23(25,26)27/h3-8,13,15,18,30H,1-2,9-12,14H2,(H,31,38)(H,32,35)(H,33,34,36);5-8,11-12,14H,3-4,9-10,13H2,1-2H3,(H,29,36)(H,30,33)(H,31,32,34);4-7,10-11,14-15,18,26H,2-3,8-9,12-13,27H2,1H3,(H,28,33)(H,29,30,31);4-9,12,14,28H,2-3,10-11,13H2,1H3,(H,29,36)(H,30,33)(H,31,32,34);4-9,12,14H,2-3,10-11,13H2,1H3,(H,28,35)(H,29,32)(H,30,31,33);6-11,13H,3-5,12H2,1-2H3,(H,28,35)(H,29,32)(H,30,31,33);4-10,13-14,28,35H,2-3,11-12,29H2,1H3,(H,30,36)(H,31,32,33);4-9,12,28H,10-11,29H2,1-3H3,(H,30,35)(H,31,32,33)/b;;26-14+;;;;28-10+;28-9+
InChIKeySKKQOTBFPLBLBN-DNQHCVNRSA-N
MW4036.59 g/mol
LogP34.53
Rot. Bonds71

About 4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 160860570) has the molecular formula C195H206ClF21N58O15 and a molecular weight of 4036.59 g/mol. Its IUPAC name is 4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID160860570
Molecular FormulaC195H206ClF21N58O15
Molecular Weight4036.59 g/mol
Exact Mass4033.65
IUPAC Name4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCCn1nc(-c2ccc(C(=O)NCC(F)(F)F)c(OC)c2)nc1Nc1ccc2[nH]ncc2c1C1CC1.CNCCn1nc(-c2ccc(C(=O)NCC(F)(F)F)cc2)nc1Nc1ccc2[nH]ncc2c1C1CC1.COCCn1nc(-c2ccc(C(=O)NCC(F)(F)F)c(OC)c2)nc1Nc1ccc2[nH]ncc2c1C1CC1.COCCn1nc(-c2ccc(C(=O)NCC(F)(F)F)cc2)nc1Nc1ccc2[nH]ncc2c1C1CC1.O=C(NCC(F)(F)F)c1ccc(-c2nc(Nc3ccc4[nH]ncc4c3C3CC3)n(C3CCNCC3)n2)cc1.[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NC4CC4)cc3)nn2CCOC)c1C1CC1.[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)c(OC)c3)nn2CC(C)C)c1Cl.[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)nn2CC(C)O)c1C1CC1
InChIInChI=1S/C26H27F3N8O.C25H26F3N7O3.C25H29N7O2.C24H25F3N8O.2C24H24F3N7O2.C24H26F3N7O2.C23H25ClF3N7O2/c27-26(28,29)14-31-24(38)17-5-3-16(4-6-17)23-34-25(37(36-23)18-9-11-30-12-10-18)33-21-8-7-20-19(13-32-35-20)22(21)15-1-2-15;1-37-10-9-35-24(31-19-8-7-18-17(12-30-33-18)21(19)14-3-4-14)32-22(34-35)15-5-6-16(20(11-15)38-2)23(36)29-13-25(26,27)28;1-34-13-12-32-25(29-21-11-10-20(27)19(14-26)22(21)15-2-3-15)30-23(31-32)16-4-6-17(7-5-16)24(33)28-18-8-9-18;1-28-10-11-35-23(31-19-9-8-18-17(12-30-33-18)20(19)14-2-3-14)32-21(34-35)15-4-6-16(7-5-15)22(36)29-13-24(25,26)27;1-36-11-10-34-23(30-19-9-8-18-17(12-29-32-18)20(19)14-2-3-14)31-21(33-34)15-4-6-16(7-5-15)22(35)28-13-24(25,26)27;1-3-34-23(30-18-9-8-17-16(11-29-32-17)20(18)13-4-5-13)31-21(33-34)14-6-7-15(19(10-14)36-2)22(35)28-12-24(25,26)27;1-13(35)11-34-23(31-19-9-8-18(29)17(10-28)20(19)14-2-3-14)32-21(33-34)15-4-6-16(7-5-15)22(36)30-12-24(25,26)27;1-12(2)10-34-22(31-17-7-6-16(29)15(9-28)19(17)24)32-20(33-34)13-4-5-14(18(8-13)36-3)21(35)30-11-23(25,26)27/h3-8,13,15,18,30H,1-2,9-12,14H2,(H,31,38)(H,32,35)(H,33,34,36);5-8,11-12,14H,3-4,9-10,13H2,1-2H3,(H,29,36)(H,30,33)(H,31,32,34);4-7,10-11,14-15,18,26H,2-3,8-9,12-13,27H2,1H3,(H,28,33)(H,29,30,31);4-9,12,14,28H,2-3,10-11,13H2,1H3,(H,29,36)(H,30,33)(H,31,32,34);4-9,12,14H,2-3,10-11,13H2,1H3,(H,28,35)(H,29,32)(H,30,31,33);6-11,13H,3-5,12H2,1-2H3,(H,28,35)(H,29,32)(H,30,31,33);4-10,13-14,28,35H,2-3,11-12,29H2,1H3,(H,30,36)(H,31,32,33);4-9,12,28H,10-11,29H2,1-3H3,(H,30,35)(H,31,32,33)/b;;26-14+;;;;28-10+;28-9+
InChIKeySKKQOTBFPLBLBN-DNQHCVNRSA-N
XLogP34.53
TPSA967.40 Ų
H-Bond Donors30
H-Bond Acceptors60
Rotatable Bonds71
Heavy Atoms290
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004036.59
LogP ≤ 534.53
H-Bond Donors ≤ 530
H-Bond Acceptors ≤ 1060

Analyze 4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 160860570) is 4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is CCn1nc(-c2ccc(C(=O)NCC(F)(F)F)c(OC)c2)nc1Nc1ccc2[nH]ncc2c1C1CC1.CNCCn1nc(-c2ccc(C(=O)NCC(F)(F)F)cc2)nc1Nc1ccc2[nH]ncc2c1C1CC1.COCCn1nc(-c2ccc(C(=O)NCC(F)(F)F)c(OC)c2)nc1Nc1ccc2[nH]ncc2c1C1CC1.COCCn1nc(-c2ccc(C(=O)NCC(F)(F)F)cc2)nc1Nc1ccc2[nH]ncc2c1C1CC1.O=C(NCC(F)(F)F)c1ccc(-c2nc(Nc3ccc4[nH]ncc4c3C3CC3)n(C3CCNCC3)n2)cc1.[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NC4CC4)cc3)nn2CCOC)c1C1CC1.[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)c(OC)c3)nn2CC(C)C)c1Cl.[H]/N=C/c1c(N)ccc(Nc2nc(-c3ccc(C(=O)NCC(F)(F)F)cc3)nn2CC(C)O)c1C1CC1.
What is the InChIKey of 4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is SKKQOTBFPLBLBN-DNQHCVNRSA-N. The full InChI is InChI=1S/C26H27F3N8O.C25H26F3N7O3.C25H29N7O2.C24H25F3N8O.2C24H24F3N7O2.C24H26F3N7O2.C23H25ClF3N7O2/c27-26(28,29)14-31-24(38)17-5-3-16(4-6-17)23-34-25(37(36-23)18-9-11-30-12-10-18)33-21-8-7-20-19(13-32-35-20)22(21)15-1-2-15;1-37-10-9-35-24(31-19-8-7-18-17(12-30-33-18)21(19)14-3-4-14)32-22(34-35)15-5-6-16(20(11-15)38-2)23(36)29-13-25(26,27)28;1-34-13-12-32-25(29-21-11-10-20(27)19(14-26)22(21)15-2-3-15)30-23(31-32)16-4-6-17(7-5-16)24(33)28-18-8-9-18;1-28-10-11-35-23(31-19-9-8-18-17(12-30-33-18)20(19)14-2-3-14)32-21(34-35)15-4-6-16(7-5-15)22(36)29-13-24(25,26)27;1-36-11-10-34-23(30-19-9-8-18-17(12-29-32-18)20(19)14-2-3-14)31-21(33-34)15-4-6-16(7-5-15)22(35)28-13-24(25,26)27;1-3-34-23(30-18-9-8-17-16(11-29-32-17)20(18)13-4-5-13)31-21(33-34)14-6-7-15(19(10-14)36-2)22(35)28-12-24(25,26)27;1-13(35)11-34-23(31-19-9-8-18(29)17(10-28)20(19)14-2-3-14)32-21(33-34)15-4-6-16(7-5-15)22(36)30-12-24(25,26)27;1-12(2)10-34-22(31-17-7-6-16(29)15(9-28)19(17)24)32-20(33-34)13-4-5-14(18(8-13)36-3)21(35)30-11-23(25,26)27/h3-8,13,15,18,30H,1-2,9-12,14H2,(H,31,38)(H,32,35)(H,33,34,36);5-8,11-12,14H,3-4,9-10,13H2,1-2H3,(H,29,36)(H,30,33)(H,31,32,34);4-7,10-11,14-15,18,26H,2-3,8-9,12-13,27H2,1H3,(H,28,33)(H,29,30,31);4-9,12,14,28H,2-3,10-11,13H2,1H3,(H,29,36)(H,30,33)(H,31,32,34);4-9,12,14H,2-3,10-11,13H2,1H3,(H,28,35)(H,29,32)(H,30,31,33);6-11,13H,3-5,12H2,1-2H3,(H,28,35)(H,29,32)(H,30,31,33);4-10,13-14,28,35H,2-3,11-12,29H2,1H3,(H,30,36)(H,31,32,33);4-9,12,28H,10-11,29H2,1-3H3,(H,30,35)(H,31,32,33)/b;;26-14+;;;;28-10+;28-9+.
What are the key properties of 4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 4036.59 g/mol, XLogP of 34.53, 71 rotatable bonds, 30 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-amino-2-chloro-3-methanimidoylanilino)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-hydroxypropyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-(4-amino-2-cyclopropyl-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-cyclopropylbenzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-ethyl-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxy-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-[2-(methylamino)ethyl]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;4-[5-[(4-cyclopropyl-1H-indazol-5-yl)amino]-1-piperidin-4-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 160860570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).