[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-methylcarbamic acid

C22H25BrFN5O3 — CID 138734276

IUPAC[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-methylcarbamic acid
SMILESCN(CCN(C)C(=O)CN(C)C(=O)O)Cc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C22H25BrFN5O3/c1-27(8-9-28(2)20(30)13-29(3)22(31)32)12-14-4-6-16(18(24)10-14)21-17-7-5-15(23)11-19(17)25-26-21/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,25,26)(H,31,32)
InChIKeyDJARGFXDOROINL-UHFFFAOYSA-N
MW506.38 g/mol
LogP3.63
Rot. Bonds8

About [2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-methylcarbamic acid

[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-methylcarbamic acid (PubChem CID 138734276) has the molecular formula C22H25BrFN5O3 and a molecular weight of 506.38 g/mol. Its IUPAC name is [2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-methylcarbamic acid
PubChem CID138734276
Molecular FormulaC22H25BrFN5O3
Molecular Weight506.38 g/mol
Exact Mass505.11
IUPAC Name[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-methylcarbamic acid
SMILESCN(CCN(C)C(=O)CN(C)C(=O)O)Cc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1
InChIInChI=1S/C22H25BrFN5O3/c1-27(8-9-28(2)20(30)13-29(3)22(31)32)12-14-4-6-16(18(24)10-14)21-17-7-5-15(23)11-19(17)25-26-21/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,25,26)(H,31,32)
InChIKeyDJARGFXDOROINL-UHFFFAOYSA-N
XLogP3.63
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.38
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-methylcarbamic acid?
The IUPAC name of [2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-methylcarbamic acid (CID 138734276) is [2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-methylcarbamic acid.
What is the SMILES notation for [2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-methylcarbamic acid?
The canonical SMILES for [2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-methylcarbamic acid is CN(CCN(C)C(=O)CN(C)C(=O)O)Cc1ccc(-c2n[nH]c3cc(Br)ccc23)c(F)c1.
What is the InChIKey of [2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-methylcarbamic acid?
The InChIKey is DJARGFXDOROINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN5O3/c1-27(8-9-28(2)20(30)13-29(3)22(31)32)12-14-4-6-16(18(24)10-14)21-17-7-5-15(23)11-19(17)25-26-21/h4-7,10-11H,8-9,12-13H2,1-3H3,(H,25,26)(H,31,32).
What are the key properties of [2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-methylcarbamic acid?
[2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-methylcarbamic acid has a molecular weight of 506.38 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-[[4-(6-bromo-1H-indazol-3-yl)-3-fluorophenyl]methyl-methylamino]ethyl-methylamino]-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 138734276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).