2-[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid

C23H19FN6O3 — CID 146591808

IUPAC2-[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc2c(cnn2CC(=O)O)cc1-n1cccn1
InChIInChI=1S/C23H19FN6O3/c1-13(33-21-9-14-7-16(24)3-4-18(14)28-23(21)25)17-10-19-15(11-27-30(19)12-22(31)32)8-20(17)29-6-2-5-26-29/h2-11,13H,12H2,1H3,(H2,25,28)(H,31,32)/t13-/m0/s1
InChIKeyWCNGWEDHZJYDQQ-ZDUSSCGKSA-N
MW446.44 g/mol
LogP3.72
Rot. Bonds6

About 2-[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid

2-[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid (PubChem CID 146591808) has the molecular formula C23H19FN6O3 and a molecular weight of 446.44 g/mol. Its IUPAC name is 2-[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid
PubChem CID146591808
Molecular FormulaC23H19FN6O3
Molecular Weight446.44 g/mol
Exact Mass446.15
IUPAC Name2-[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc2c(cnn2CC(=O)O)cc1-n1cccn1
InChIInChI=1S/C23H19FN6O3/c1-13(33-21-9-14-7-16(24)3-4-18(14)28-23(21)25)17-10-19-15(11-27-30(19)12-22(31)32)8-20(17)29-6-2-5-26-29/h2-11,13H,12H2,1H3,(H2,25,28)(H,31,32)/t13-/m0/s1
InChIKeyWCNGWEDHZJYDQQ-ZDUSSCGKSA-N
XLogP3.72
TPSA121.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid?
The IUPAC name of 2-[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid (CID 146591808) is 2-[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid.
What is the SMILES notation for 2-[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid?
The canonical SMILES for 2-[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid is C[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc2c(cnn2CC(=O)O)cc1-n1cccn1.
What is the InChIKey of 2-[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid?
The InChIKey is WCNGWEDHZJYDQQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H19FN6O3/c1-13(33-21-9-14-7-16(24)3-4-18(14)28-23(21)25)17-10-19-15(11-27-30(19)12-22(31)32)8-20(17)29-6-2-5-26-29/h2-11,13H,12H2,1H3,(H2,25,28)(H,31,32)/t13-/m0/s1.
What are the key properties of 2-[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid?
2-[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid has a molecular weight of 446.44 g/mol, XLogP of 3.72, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-ylindazol-1-yl]acetic acid is sourced from PubChem (CID 146591808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).