N-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide

C39H38Cl2N14O3 — CID 167157842

IUPACN-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1NCC(=O)NC(C)Cn1ncc2c(Cl)c(Nc3nc(-c4ccc(CO)cc4)nn3C)ccc21
InChIInChI=1S/C39H38Cl2N14O3/c1-21(19-55-31-14-13-30(35(41)26(31)17-44-55)47-38-48-36(51-53(38)2)23-7-5-22(20-56)6-8-23)45-33(57)18-42-28-10-9-24(15-32(28)58-4)37-49-39(54(3)52-37)46-29-12-11-27-25(34(29)40)16-43-50-27/h5-17,21,42,56H,18-20H2,1-4H3,(H,43,50)(H,45,57)(H,46,49,52)(H,47,48,51)
InChIKeyDJPGVVGNXWSJQT-UHFFFAOYSA-N
MW821.73 g/mol
LogP6.42
Rot. Bonds14

About N-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide

N-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide (PubChem CID 167157842) has the molecular formula C39H38Cl2N14O3 and a molecular weight of 821.73 g/mol. Its IUPAC name is N-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide.

Molecular Properties

Compound NameN-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide
PubChem CID167157842
Molecular FormulaC39H38Cl2N14O3
Molecular Weight821.73 g/mol
Exact Mass820.26
IUPAC NameN-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide
SMILESCOc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1NCC(=O)NC(C)Cn1ncc2c(Cl)c(Nc3nc(-c4ccc(CO)cc4)nn3C)ccc21
InChIInChI=1S/C39H38Cl2N14O3/c1-21(19-55-31-14-13-30(35(41)26(31)17-44-55)47-38-48-36(51-53(38)2)23-7-5-22(20-56)6-8-23)45-33(57)18-42-28-10-9-24(15-32(28)58-4)37-49-39(54(3)52-37)46-29-12-11-27-25(34(29)40)16-43-50-27/h5-17,21,42,56H,18-20H2,1-4H3,(H,43,50)(H,45,57)(H,46,49,52)(H,47,48,51)
InChIKeyDJPGVVGNXWSJQT-UHFFFAOYSA-N
XLogP6.42
TPSA202.57 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms58
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500821.73
LogP ≤ 56.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze N-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide?
The IUPAC name of N-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide (CID 167157842) is N-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide.
What is the SMILES notation for N-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide?
The canonical SMILES for N-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide is COc1cc(-c2nc(Nc3ccc4[nH]ncc4c3Cl)n(C)n2)ccc1NCC(=O)NC(C)Cn1ncc2c(Cl)c(Nc3nc(-c4ccc(CO)cc4)nn3C)ccc21.
What is the InChIKey of N-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide?
The InChIKey is DJPGVVGNXWSJQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38Cl2N14O3/c1-21(19-55-31-14-13-30(35(41)26(31)17-44-55)47-38-48-36(51-53(38)2)23-7-5-22(20-56)6-8-23)45-33(57)18-42-28-10-9-24(15-32(28)58-4)37-49-39(54(3)52-37)46-29-12-11-27-25(34(29)40)16-43-50-27/h5-17,21,42,56H,18-20H2,1-4H3,(H,43,50)(H,45,57)(H,46,49,52)(H,47,48,51).
What are the key properties of N-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide?
N-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide has a molecular weight of 821.73 g/mol, XLogP of 6.42, 14 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-chloro-5-[[5-[4-(hydroxymethyl)phenyl]-2-methyl-1,2,4-triazol-3-yl]amino]indazol-1-yl]propan-2-yl]-2-[4-[5-[(4-chloro-1H-indazol-5-yl)amino]-1-methyl-1,2,4-triazol-3-yl]-2-methoxyanilino]acetamide is sourced from PubChem (CID 167157842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).