5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide

C52H63F5N12O6 — CID 136500388

IUPAC5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILES[H]/N=C(\C(=O)NCC(F)(F)F)N(/C(=N/[H])c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCN(Oc3cc(O)c(C(C)C)cc3-c3nnc(C(=O)NC(C)C)n3-c3ccc(N4CCN(C)CC4)cc3F)CC2)cc1F
InChIInChI=1S/C52H63F5N12O6/c1-29(2)34-23-37(48-62-63-49(51(73)61-31(5)6)69(48)41-12-10-33(22-39(41)54)66-17-13-64(7)14-18-66)45(26-42(34)70)75-67-19-15-65(16-20-67)27-32-9-11-40(38(53)21-32)68(47(59)50(72)60-28-52(55,56)57)46(58)36-24-35(30(3)4)44(74-8)25-43(36)71/h9-12,21-26,29-31,58-59,70-71H,13-20,27-28H2,1-8H3,(H,60,72)(H,61,73)/b58-46+,59-47+
InChIKeyZGLACGFPGHDYLG-OOXJOFMKSA-N
MW1047.14 g/mol
LogP7.37
Rot. Bonds15

About 5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide

5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide (PubChem CID 136500388) has the molecular formula C52H63F5N12O6 and a molecular weight of 1047.14 g/mol. Its IUPAC name is 5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide
PubChem CID136500388
Molecular FormulaC52H63F5N12O6
Molecular Weight1047.14 g/mol
Exact Mass1046.49
IUPAC Name5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide
SMILES[H]/N=C(\C(=O)NCC(F)(F)F)N(/C(=N/[H])c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCN(Oc3cc(O)c(C(C)C)cc3-c3nnc(C(=O)NC(C)C)n3-c3ccc(N4CCN(C)CC4)cc3F)CC2)cc1F
InChIInChI=1S/C52H63F5N12O6/c1-29(2)34-23-37(48-62-63-49(51(73)61-31(5)6)69(48)41-12-10-33(22-39(41)54)66-17-13-64(7)14-18-66)45(26-42(34)70)75-67-19-15-65(16-20-67)27-32-9-11-40(38(53)21-32)68(47(59)50(72)60-28-52(55,56)57)46(58)36-24-35(30(3)4)44(74-8)25-43(36)71/h9-12,21-26,29-31,58-59,70-71H,13-20,27-28H2,1-8H3,(H,60,72)(H,61,73)/b58-46+,59-47+
InChIKeyZGLACGFPGHDYLG-OOXJOFMKSA-N
XLogP7.37
TPSA211.73 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds15
Heavy Atoms75
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001047.14
LogP ≤ 57.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide (CID 136500388) is 5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide is [H]/N=C(\C(=O)NCC(F)(F)F)N(/C(=N/[H])c1cc(C(C)C)c(OC)cc1O)c1ccc(CN2CCN(Oc3cc(O)c(C(C)C)cc3-c3nnc(C(=O)NC(C)C)n3-c3ccc(N4CCN(C)CC4)cc3F)CC2)cc1F.
What is the InChIKey of 5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
The InChIKey is ZGLACGFPGHDYLG-OOXJOFMKSA-N. The full InChI is InChI=1S/C52H63F5N12O6/c1-29(2)34-23-37(48-62-63-49(51(73)61-31(5)6)69(48)41-12-10-33(22-39(41)54)66-17-13-64(7)14-18-66)45(26-42(34)70)75-67-19-15-65(16-20-67)27-32-9-11-40(38(53)21-32)68(47(59)50(72)60-28-52(55,56)57)46(58)36-24-35(30(3)4)44(74-8)25-43(36)71/h9-12,21-26,29-31,58-59,70-71H,13-20,27-28H2,1-8H3,(H,60,72)(H,61,73)/b58-46+,59-47+.
What are the key properties of 5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide?
5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide has a molecular weight of 1047.14 g/mol, XLogP of 7.37, 15 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[[3-fluoro-4-[(2-hydroxy-4-methoxy-5-propan-2-ylbenzenecarboximidoyl)-[2-oxo-2-(2,2,2-trifluoroethylamino)ethanimidoyl]amino]phenyl]methyl]piperazin-1-yl]oxy-4-hydroxy-5-propan-2-ylphenyl]-4-[2-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-propan-2-yl-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 136500388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).