2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide

C25H27FN6O3 — CID 42165294

IUPAC2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide
SMILESCOc1ccc2nc(CCN(C)C(=O)COc3ccc(N(C)Cc4ccc(F)cc4)nn3)[nH]c2c1
InChIInChI=1S/C25H27FN6O3/c1-31(13-12-22-27-20-9-8-19(34-3)14-21(20)28-22)25(33)16-35-24-11-10-23(29-30-24)32(2)15-17-4-6-18(26)7-5-17/h4-11,14H,12-13,15-16H2,1-3H3,(H,27,28)
InChIKeyYHNSTKQUQLXUNQ-UHFFFAOYSA-N
MW478.53 g/mol
LogP3.22
Rot. Bonds10

About 2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide

2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide (PubChem CID 42165294) has the molecular formula C25H27FN6O3 and a molecular weight of 478.53 g/mol. Its IUPAC name is 2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide.

Molecular Properties

Compound Name2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide
PubChem CID42165294
Molecular FormulaC25H27FN6O3
Molecular Weight478.53 g/mol
Exact Mass478.21
IUPAC Name2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide
SMILESCOc1ccc2nc(CCN(C)C(=O)COc3ccc(N(C)Cc4ccc(F)cc4)nn3)[nH]c2c1
InChIInChI=1S/C25H27FN6O3/c1-31(13-12-22-27-20-9-8-19(34-3)14-21(20)28-22)25(33)16-35-24-11-10-23(29-30-24)32(2)15-17-4-6-18(26)7-5-17/h4-11,14H,12-13,15-16H2,1-3H3,(H,27,28)
InChIKeyYHNSTKQUQLXUNQ-UHFFFAOYSA-N
XLogP3.22
TPSA96.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.53
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[2-(6-fluoro-1H-benzimidazol-2-yl)ethyl]-5-methoxy-N-methyl-1H-indole-2-carboxamide
CID 90649915
(2R)-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-2,5-dihydro-1H-pyrrole-2-carboxamide
CID 125172872
2-(3,5-dimethylpyrazol-1-yl)-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylpropanamide
CID 90649076
3-(1H-benzimidazol-2-yl)-N-[(6-methoxynaphthalen-2-yl)methyl]-N-methylpropanamide
CID 17470683
methyl 2-(4-fluorophenyl)-5-[3-(6-methoxy-1H-benzimidazol-2-yl)propyl-methylamino]-2-propan-2-ylpentanoate
CID 46183481
N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methyl-2-(1,2,4-triazol-1-yl)benzamide
CID 131947626
2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-(imidazo[1,2-a]pyrimidin-2-ylmethyl)acetamide
CID 42272926
2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(4-methyl-5,6,7,8-tetrahydroquinazolin-2-yl)ethyl]acetamide
CID 42378681
3-[(2R)-2-imidazol-1-ylpropyl]-1-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-1-methylurea
CID 125442242
N-[(4-ethoxyphenyl)methyl]-2-(4-fluorophenoxy)-N-methylacetamide
CID 78762371
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-(4-ethoxyphenyl)-1-[(4-fluorophenyl)methyl]urea
CID 1454622
2-[6-[(4-fluorophenyl)methoxy]-1H-benzimidazol-2-yl]acetamide
CID 172638511

Frequently Asked Questions

What is the IUPAC name of 2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide?
The IUPAC name of 2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide (CID 42165294) is 2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide.
What is the SMILES notation for 2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide?
The canonical SMILES for 2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide is COc1ccc2nc(CCN(C)C(=O)COc3ccc(N(C)Cc4ccc(F)cc4)nn3)[nH]c2c1.
What is the InChIKey of 2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide?
The InChIKey is YHNSTKQUQLXUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O3/c1-31(13-12-22-27-20-9-8-19(34-3)14-21(20)28-22)25(33)16-35-24-11-10-23(29-30-24)32(2)15-17-4-6-18(26)7-5-17/h4-11,14H,12-13,15-16H2,1-3H3,(H,27,28).
What are the key properties of 2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide?
2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide has a molecular weight of 478.53 g/mol, XLogP of 3.22, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(4-fluorophenyl)methyl-methylamino]pyridazin-3-yl]oxy-N-[2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-N-methylacetamide is sourced from PubChem (CID 42165294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).