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

C27H26FN3O3 — CID 139560830

IUPAC2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3nn(CC4CC4)cc23)c1F
InChIInChI=1S/C27H26FN3O3/c28-27-20(13-29)5-3-6-21(27)22-10-18(11-24-23(22)15-31(30-24)14-17-8-9-17)16-34-25-7-2-1-4-19(25)12-26(32)33/h1-7,10-11,15,17H,8-9,12-14,16,29H2,(H,32,33)
InChIKeyHGQLKZXHNGRNKJ-UHFFFAOYSA-N
MW459.52 g/mol
LogP4.92
Rot. Bonds9

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

2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid (PubChem CID 139560830) has the molecular formula C27H26FN3O3 and a molecular weight of 459.52 g/mol. Its IUPAC name is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid
PubChem CID139560830
Molecular FormulaC27H26FN3O3
Molecular Weight459.52 g/mol
Exact Mass459.20
IUPAC Name2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid
SMILESNCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3nn(CC4CC4)cc23)c1F
InChIInChI=1S/C27H26FN3O3/c28-27-20(13-29)5-3-6-21(27)22-10-18(11-24-23(22)15-31(30-24)14-17-8-9-17)16-34-25-7-2-1-4-19(25)12-26(32)33/h1-7,10-11,15,17H,8-9,12-14,16,29H2,(H,32,33)
InChIKeyHGQLKZXHNGRNKJ-UHFFFAOYSA-N
XLogP4.92
TPSA90.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.52
LogP ≤ 54.92
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-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid (CID 139560830) is 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid is NCc1cccc(-c2cc(COc3ccccc3CC(=O)O)cc3nn(CC4CC4)cc23)c1F.
What is the InChIKey of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid?
The InChIKey is HGQLKZXHNGRNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26FN3O3/c28-27-20(13-29)5-3-6-21(27)22-10-18(11-24-23(22)15-31(30-24)14-17-8-9-17)16-34-25-7-2-1-4-19(25)12-26(32)33/h1-7,10-11,15,17H,8-9,12-14,16,29H2,(H,32,33).
What are the key properties of 2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid?
2-[2-[[4-[3-(aminomethyl)-2-fluorophenyl]-2-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid has a molecular weight of 459.52 g/mol, XLogP of 4.92, 9 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-(cyclopropylmethyl)indazol-6-yl]methoxy]phenyl]acetic acid is sourced from PubChem (CID 139560830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).