5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide

C52H52F2N8O4 — CID 171106793

IUPAC5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cc(CNCc3cc(-c4cccc(F)c4)c(OCC)cc3C(=O)N(C)Cc3ccc(CNC)c4cn[nH]c34)cc3cn[nH]c23)ccc1-c1cccc(F)c1
InChIInChI=1S/C52H52F2N8O4/c1-6-65-47-23-35(16-17-43(47)33-10-8-12-41(53)20-33)51(63)61(4)31-40-19-32(18-39-28-57-59-49(39)40)25-56-27-38-22-44(34-11-9-13-42(54)21-34)48(66-7-2)24-45(38)52(64)62(5)30-37-15-14-36(26-55-3)46-29-58-60-50(37)46/h8-24,28-29,55-56H,6-7,25-27,30-31H2,1-5H3,(H,57,59)(H,58,60)
InChIKeySOSDBHSZDAQBQT-UHFFFAOYSA-N
MW891.04 g/mol
LogP9.40
Rot. Bonds18

About 5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide

5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide (PubChem CID 171106793) has the molecular formula C52H52F2N8O4 and a molecular weight of 891.04 g/mol. Its IUPAC name is 5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide.

Molecular Properties

Compound Name5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide
PubChem CID171106793
Molecular FormulaC52H52F2N8O4
Molecular Weight891.04 g/mol
Exact Mass890.41
IUPAC Name5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide
SMILESCCOc1cc(C(=O)N(C)Cc2cc(CNCc3cc(-c4cccc(F)c4)c(OCC)cc3C(=O)N(C)Cc3ccc(CNC)c4cn[nH]c34)cc3cn[nH]c23)ccc1-c1cccc(F)c1
InChIInChI=1S/C52H52F2N8O4/c1-6-65-47-23-35(16-17-43(47)33-10-8-12-41(53)20-33)51(63)61(4)31-40-19-32(18-39-28-57-59-49(39)40)25-56-27-38-22-44(34-11-9-13-42(54)21-34)48(66-7-2)24-45(38)52(64)62(5)30-37-15-14-36(26-55-3)46-29-58-60-50(37)46/h8-24,28-29,55-56H,6-7,25-27,30-31H2,1-5H3,(H,57,59)(H,58,60)
InChIKeySOSDBHSZDAQBQT-UHFFFAOYSA-N
XLogP9.40
TPSA140.50 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500891.04
LogP ≤ 59.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide with MolForge

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Related Compounds

N-(1H-indazol-4-ylmethyl)-3-methoxy-4-(1H-pyrazol-4-yl)benzamide
CID 118663022
N-[(1R)-1-(1H-indazol-7-yl)ethyl]-5-[4-(trifluoromethyl)phenoxy]naphthalene-2-carboxamide
CID 155214090
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-phenylbenzamide
CID 165385027
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-N-methyl-1H-indazole-4-carboxamide
CID 165385069
3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methyl-4-[3-(trifluoromethyl)phenyl]benzamide
CID 165385076
4-(3-fluorophenyl)-N-(1H-indazol-7-ylmethyl)-N-methyl-3-(oxetan-3-yloxy)benzamide
CID 165385134
N-[(4-cyano-1H-indazol-7-yl)methyl]-3-ethoxy-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385141
3-ethoxy-N-[[4-(fluoromethoxy)-1H-indazol-7-yl]methyl]-4-(3-fluorophenyl)-N-methylbenzamide
CID 165385157
7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-N,N-dimethyl-1H-indazole-4-carboxamide
CID 165385161
3-ethoxy-4-(3-fluorophenyl)-N-methyl-N-[(4-methyl-1H-indazol-7-yl)methyl]benzamide
CID 165385176
3-ethoxy-4-(3-fluorophenyl)-N-[(4-methoxy-1H-indazol-7-yl)methyl]-N-methylbenzamide
CID 165385179
4-(2,6-difluorophenyl)-3-ethoxy-N-(1H-indazol-7-ylmethyl)-N-methylbenzamide
CID 165385314

Frequently Asked Questions

What is the IUPAC name of 5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide?
The IUPAC name of 5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide (CID 171106793) is 5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide.
What is the SMILES notation for 5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide?
The canonical SMILES for 5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide is CCOc1cc(C(=O)N(C)Cc2cc(CNCc3cc(-c4cccc(F)c4)c(OCC)cc3C(=O)N(C)Cc3ccc(CNC)c4cn[nH]c34)cc3cn[nH]c23)ccc1-c1cccc(F)c1.
What is the InChIKey of 5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide?
The InChIKey is SOSDBHSZDAQBQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H52F2N8O4/c1-6-65-47-23-35(16-17-43(47)33-10-8-12-41(53)20-33)51(63)61(4)31-40-19-32(18-39-28-57-59-49(39)40)25-56-27-38-22-44(34-11-9-13-42(54)21-34)48(66-7-2)24-45(38)52(64)62(5)30-37-15-14-36(26-55-3)46-29-58-60-50(37)46/h8-24,28-29,55-56H,6-7,25-27,30-31H2,1-5H3,(H,57,59)(H,58,60).
What are the key properties of 5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide?
5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide has a molecular weight of 891.04 g/mol, XLogP of 9.40, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-2-[[[7-[[[3-ethoxy-4-(3-fluorophenyl)benzoyl]-methylamino]methyl]-1H-indazol-5-yl]methylamino]methyl]-4-(3-fluorophenyl)-N-methyl-N-[[4-(methylaminomethyl)-1H-indazol-7-yl]methyl]benzamide is sourced from PubChem (CID 171106793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).