2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid

C24H22FN3O3 — CID 139561108

IUPAC2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid
SMILESCn1cc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc2n1
InChIInChI=1S/C24H22FN3O3/c1-28-13-20-19(18-7-4-6-17(12-26)24(18)25)9-15(10-21(20)27-28)14-31-22-8-3-2-5-16(22)11-23(29)30/h2-10,13H,11-12,14,26H2,1H3,(H,29,30)
InChIKeyHGQCIJNLLNRBPX-UHFFFAOYSA-N
MW419.46 g/mol
LogP4.04
Rot. Bonds7

About 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561108) has the molecular formula C24H22FN3O3 and a molecular weight of 419.46 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561108
Molecular FormulaC24H22FN3O3
Molecular Weight419.46 g/mol
Exact Mass419.16
IUPAC Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid
SMILESCn1cc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc2n1
InChIInChI=1S/C24H22FN3O3/c1-28-13-20-19(18-7-4-6-17(12-26)24(18)25)9-15(10-21(20)27-28)14-31-22-8-3-2-5-16(22)11-23(29)30/h2-10,13H,11-12,14,26H2,1H3,(H,29,30)
InChIKeyHGQCIJNLLNRBPX-UHFFFAOYSA-N
XLogP4.04
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid (CID 139561108) is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid is Cn1cc2c(-c3cccc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc2n1.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is HGQCIJNLLNRBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FN3O3/c1-28-13-20-19(18-7-4-6-17(12-26)24(18)25)9-15(10-21(20)27-28)14-31-22-8-3-2-5-16(22)11-23(29)30/h2-10,13H,11-12,14,26H2,1H3,(H,29,30).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 419.46 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-methylindazol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).