2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

C175H215F6N51O22 — CID 158483239

IUPAC2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOCCn1nc(-c2ccc(C(=O)NCC(F)(F)F)c(OC)c2)nc1Nc1ccc2[nH]ncc2c1C.COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C)n(C(C)C)n2)ccc1C(=O)NCC(F)(F)F.COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C)n(C(C)C)n2)ccc1OCC(=O)NC(C)C.COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C)n(C(C)C)n2)ccc1OCC(=O)NC(C)C.[H]/N=C/c1cc(Nc2nc(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)nn2CCN2CCCCC2)ccc1N.[H]/N=C/c1cc(Nc2nc(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)nn2CCN2CCOCC2)ccc1N.[H]/N=C/c1cc(Nc2nc(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)nn2CCOC)ccc1N
InChIInChI=1S/C28H38N8O3.C27H36N8O4.2C25H31N7O3.C24H31N7O4.C23H24F3N7O3.C23H24F3N7O2/c1-19(2)31-26(37)18-39-24-10-7-20(16-25(24)38-3)27-33-28(32-22-8-9-23(30)21(15-22)17-29)36(34-27)14-13-35-11-5-4-6-12-35;1-18(2)30-25(36)17-39-23-7-4-19(15-24(23)37-3)26-32-27(31-21-5-6-22(29)20(14-21)16-28)35(33-26)9-8-34-10-12-38-13-11-34;2*1-14(2)27-23(33)13-35-21-10-7-17(11-22(21)34-6)24-29-25(32(31-24)15(3)4)28-19-8-9-20-18(16(19)5)12-26-30-20;1-15(2)27-22(32)14-35-20-8-5-16(12-21(20)34-4)23-29-24(31(30-23)9-10-33-3)28-18-6-7-19(26)17(11-18)13-25;1-13-16-11-28-31-18(16)7-6-17(13)29-22-30-20(32-33(22)8-9-35-2)14-4-5-15(19(10-14)36-3)21(34)27-12-23(24,25)26;1-12(2)33-22(29-17-7-8-18-16(13(17)3)10-28-31-18)30-20(32-33)14-5-6-15(19(9-14)35-4)21(34)27-11-23(24,25)26/h7-10,15-17,19,29H,4-6,11-14,18,30H2,1-3H3,(H,31,37)(H,32,33,34);4-7,14-16,18,28H,8-13,17,29H2,1-3H3,(H,30,36)(H,31,32,33);2*7-12,14-15H,13H2,1-6H3,(H,26,30)(H,27,33)(H,28,29,31);5-8,11-13,15,25H,9-10,14,26H2,1-4H3,(H,27,32)(H,28,29,30);4-7,10-11H,8-9,12H2,1-3H3,(H,27,34)(H,28,31)(H,29,30,32);5-10,12H,11H2,1-4H3,(H,27,34)(H,28,31)(H,29,30,32)/b29-17+;28-16+;;;25-13+;;
InChIKeyHHTYVVMGWDKZAQ-YSQRLAAHSA-N
MW3498.97 g/mol
LogP26.31
Rot. Bonds70

About 2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide

2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (PubChem CID 158483239) has the molecular formula C175H215F6N51O22 and a molecular weight of 3498.97 g/mol. Its IUPAC name is 2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.

Molecular Properties

Compound Name2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
PubChem CID158483239
Molecular FormulaC175H215F6N51O22
Molecular Weight3498.97 g/mol
Exact Mass3496.72
IUPAC Name2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide
SMILESCOCCn1nc(-c2ccc(C(=O)NCC(F)(F)F)c(OC)c2)nc1Nc1ccc2[nH]ncc2c1C.COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C)n(C(C)C)n2)ccc1C(=O)NCC(F)(F)F.COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C)n(C(C)C)n2)ccc1OCC(=O)NC(C)C.COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C)n(C(C)C)n2)ccc1OCC(=O)NC(C)C.[H]/N=C/c1cc(Nc2nc(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)nn2CCN2CCCCC2)ccc1N.[H]/N=C/c1cc(Nc2nc(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)nn2CCN2CCOCC2)ccc1N.[H]/N=C/c1cc(Nc2nc(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)nn2CCOC)ccc1N
InChIInChI=1S/C28H38N8O3.C27H36N8O4.2C25H31N7O3.C24H31N7O4.C23H24F3N7O3.C23H24F3N7O2/c1-19(2)31-26(37)18-39-24-10-7-20(16-25(24)38-3)27-33-28(32-22-8-9-23(30)21(15-22)17-29)36(34-27)14-13-35-11-5-4-6-12-35;1-18(2)30-25(36)17-39-23-7-4-19(15-24(23)37-3)26-32-27(31-21-5-6-22(29)20(14-21)16-28)35(33-26)9-8-34-10-12-38-13-11-34;2*1-14(2)27-23(33)13-35-21-10-7-17(11-22(21)34-6)24-29-25(32(31-24)15(3)4)28-19-8-9-20-18(16(19)5)12-26-30-20;1-15(2)27-22(32)14-35-20-8-5-16(12-21(20)34-4)23-29-24(31(30-23)9-10-33-3)28-18-6-7-19(26)17(11-18)13-25;1-13-16-11-28-31-18(16)7-6-17(13)29-22-30-20(32-33(22)8-9-35-2)14-4-5-15(19(10-14)36-3)21(34)27-12-23(24,25)26;1-12(2)33-22(29-17-7-8-18-16(13(17)3)10-28-31-18)30-20(32-33)14-5-6-15(19(9-14)35-4)21(34)27-11-23(24,25)26/h7-10,15-17,19,29H,4-6,11-14,18,30H2,1-3H3,(H,31,37)(H,32,33,34);4-7,14-16,18,28H,8-13,17,29H2,1-3H3,(H,30,36)(H,31,32,33);2*7-12,14-15H,13H2,1-6H3,(H,26,30)(H,27,33)(H,28,29,31);5-8,11-13,15,25H,9-10,14,26H2,1-4H3,(H,27,32)(H,28,29,30);4-7,10-11H,8-9,12H2,1-3H3,(H,27,34)(H,28,31)(H,29,30,32);5-10,12H,11H2,1-4H3,(H,27,34)(H,28,31)(H,29,30,32)/b29-17+;28-16+;;;25-13+;;
InChIKeyHHTYVVMGWDKZAQ-YSQRLAAHSA-N
XLogP26.31
TPSA912.14 Ų
H-Bond Donors24
H-Bond Acceptors62
Rotatable Bonds70
Heavy Atoms254
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003498.97
LogP ≤ 526.31
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1062

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The IUPAC name of 2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide (CID 158483239) is 2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide.
What is the SMILES notation for 2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The canonical SMILES for 2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is COCCn1nc(-c2ccc(C(=O)NCC(F)(F)F)c(OC)c2)nc1Nc1ccc2[nH]ncc2c1C.COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C)n(C(C)C)n2)ccc1C(=O)NCC(F)(F)F.COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C)n(C(C)C)n2)ccc1OCC(=O)NC(C)C.COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3C)n(C(C)C)n2)ccc1OCC(=O)NC(C)C.[H]/N=C/c1cc(Nc2nc(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)nn2CCN2CCCCC2)ccc1N.[H]/N=C/c1cc(Nc2nc(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)nn2CCN2CCOCC2)ccc1N.[H]/N=C/c1cc(Nc2nc(-c3ccc(OCC(=O)NC(C)C)c(OC)c3)nn2CCOC)ccc1N.
What is the InChIKey of 2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
The InChIKey is HHTYVVMGWDKZAQ-YSQRLAAHSA-N. The full InChI is InChI=1S/C28H38N8O3.C27H36N8O4.2C25H31N7O3.C24H31N7O4.C23H24F3N7O3.C23H24F3N7O2/c1-19(2)31-26(37)18-39-24-10-7-20(16-25(24)38-3)27-33-28(32-22-8-9-23(30)21(15-22)17-29)36(34-27)14-13-35-11-5-4-6-12-35;1-18(2)30-25(36)17-39-23-7-4-19(15-24(23)37-3)26-32-27(31-21-5-6-22(29)20(14-21)16-28)35(33-26)9-8-34-10-12-38-13-11-34;2*1-14(2)27-23(33)13-35-21-10-7-17(11-22(21)34-6)24-29-25(32(31-24)15(3)4)28-19-8-9-20-18(16(19)5)12-26-30-20;1-15(2)27-22(32)14-35-20-8-5-16(12-21(20)34-4)23-29-24(31(30-23)9-10-33-3)28-18-6-7-19(26)17(11-18)13-25;1-13-16-11-28-31-18(16)7-6-17(13)29-22-30-20(32-33(22)8-9-35-2)14-4-5-15(19(10-14)36-3)21(34)27-12-23(24,25)26;1-12(2)33-22(29-17-7-8-18-16(13(17)3)10-28-31-18)30-20(32-33)14-5-6-15(19(9-14)35-4)21(34)27-11-23(24,25)26/h7-10,15-17,19,29H,4-6,11-14,18,30H2,1-3H3,(H,31,37)(H,32,33,34);4-7,14-16,18,28H,8-13,17,29H2,1-3H3,(H,30,36)(H,31,32,33);2*7-12,14-15H,13H2,1-6H3,(H,26,30)(H,27,33)(H,28,29,31);5-8,11-13,15,25H,9-10,14,26H2,1-4H3,(H,27,32)(H,28,29,30);4-7,10-11H,8-9,12H2,1-3H3,(H,27,34)(H,28,31)(H,29,30,32);5-10,12H,11H2,1-4H3,(H,27,34)(H,28,31)(H,29,30,32)/b29-17+;28-16+;;;25-13+;;.
What are the key properties of 2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide?
2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide has a molecular weight of 3498.97 g/mol, XLogP of 26.31, 70 rotatable bonds, 24 hydrogen bond donors, and 62 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-morpholin-4-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-[4-[5-(4-amino-3-methanimidoylanilino)-1-(2-piperidin-1-ylethyl)-1,2,4-triazol-3-yl]-2-methoxyphenoxy]-N-propan-2-ylacetamide;2-methoxy-4-[1-(2-methoxyethyl)-5-[(4-methyl-1H-indazol-5-yl)amino]-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide;bis(2-[2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]phenoxy]-N-propan-2-ylacetamide);2-methoxy-4-[5-[(4-methyl-1H-indazol-5-yl)amino]-1-propan-2-yl-1,2,4-triazol-3-yl]-N-(2,2,2-trifluoroethyl)benzamide is sourced from PubChem (CID 158483239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).