N-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl]-N-methyl-2-(methylamino)acetamide

C21H25BrFN5O — CID 138734164

IUPACN-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl]-N-methyl-2-(methylamino)acetamide
SMILESCNCC(=O)N(C)CCN(C)Cc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C21H25BrFN5O/c1-24-12-20(29)28(3)9-8-27(2)13-14-4-6-16(18(23)10-14)21-17-7-5-15(22)11-19(17)25-26-21/h4-7,10-11,24H,8-9,12-13H2,1-3H3,(H,25,26)
InChIKeyVAIMXNINMVKDFK-UHFFFAOYSA-N
MW462.37 g/mol
LogP3.24
Rot. Bonds8

About N-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl]-N-methyl-2-(methylamino)acetamide

N-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl]-N-methyl-2-(methylamino)acetamide (PubChem CID 138734164) has the molecular formula C21H25BrFN5O and a molecular weight of 462.37 g/mol. Its IUPAC name is N-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl]-N-methyl-2-(methylamino)acetamide.

Molecular Properties

Compound NameN-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl]-N-methyl-2-(methylamino)acetamide
PubChem CID138734164
Molecular FormulaC21H25BrFN5O
Molecular Weight462.37 g/mol
Exact Mass461.12
IUPAC NameN-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl]-N-methyl-2-(methylamino)acetamide
SMILESCNCC(=O)N(C)CCN(C)Cc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C21H25BrFN5O/c1-24-12-20(29)28(3)9-8-27(2)13-14-4-6-16(18(23)10-14)21-17-7-5-15(22)11-19(17)25-26-21/h4-7,10-11,24H,8-9,12-13H2,1-3H3,(H,25,26)
InChIKeyVAIMXNINMVKDFK-UHFFFAOYSA-N
XLogP3.24
TPSA64.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.37
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl]-N-methyl-2-(methylamino)acetamide?
The IUPAC name of N-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl]-N-methyl-2-(methylamino)acetamide (CID 138734164) is N-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl]-N-methyl-2-(methylamino)acetamide.
What is the SMILES notation for N-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl]-N-methyl-2-(methylamino)acetamide?
The canonical SMILES for N-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl]-N-methyl-2-(methylamino)acetamide is CNCC(=O)N(C)CCN(C)Cc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of N-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl]-N-methyl-2-(methylamino)acetamide?
The InChIKey is VAIMXNINMVKDFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrFN5O/c1-24-12-20(29)28(3)9-8-27(2)13-14-4-6-16(18(23)10-14)21-17-7-5-15(22)11-19(17)25-26-21/h4-7,10-11,24H,8-9,12-13H2,1-3H3,(H,25,26).
What are the key properties of N-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl]-N-methyl-2-(methylamino)acetamide?
N-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl]-N-methyl-2-(methylamino)acetamide has a molecular weight of 462.37 g/mol, XLogP of 3.24, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl]-N-methyl-2-(methylamino)acetamide is sourced from PubChem (CID 138734164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).