2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid

C23H21FN4O3 — CID 139561168

IUPAC2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid
SMILESCn1ncc2c(-c3ccnc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C23H21FN4O3/c1-28-20-9-14(13-31-21-5-3-2-4-15(21)10-22(29)30)8-17(18(20)12-27-28)16-6-7-26-19(11-25)23(16)24/h2-9,12H,10-11,13,25H2,1H3,(H,29,30)
InChIKeyJQGYFDPFWDPJAJ-UHFFFAOYSA-N
MW420.44 g/mol
LogP3.44
Rot. Bonds7

About 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid

2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139561168) has the molecular formula C23H21FN4O3 and a molecular weight of 420.44 g/mol. Its IUPAC name is 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139561168
Molecular FormulaC23H21FN4O3
Molecular Weight420.44 g/mol
Exact Mass420.16
IUPAC Name2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid
SMILESCn1ncc2c(-c3ccnc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21
InChIInChI=1S/C23H21FN4O3/c1-28-20-9-14(13-31-21-5-3-2-4-15(21)10-22(29)30)8-17(18(20)12-27-28)16-6-7-26-19(11-25)23(16)24/h2-9,12H,10-11,13,25H2,1H3,(H,29,30)
InChIKeyJQGYFDPFWDPJAJ-UHFFFAOYSA-N
XLogP3.44
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.44
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid (CID 139561168) is 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid is Cn1ncc2c(-c3ccnc(CN)c3F)cc(COc3ccccc3CC(=O)O)cc21.
What is the InChIKey of 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is JQGYFDPFWDPJAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN4O3/c1-28-20-9-14(13-31-21-5-3-2-4-15(21)10-22(29)30)8-17(18(20)12-27-28)16-6-7-26-19(11-25)23(16)24/h2-9,12H,10-11,13,25H2,1H3,(H,29,30).
What are the key properties of 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 420.44 g/mol, XLogP of 3.44, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[2-(aminomethyl)-3-fluoro-4-pyridinyl]-1-methylindazol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139561168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).