2-[[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethanol

C21H20FN5O3 — CID 146591989

IUPAC2-[[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethanol
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1N)c1nc(OCCO)ccc1-n1cccn1
InChIInChI=1S/C21H20FN5O3/c1-13(30-18-12-14-11-15(22)3-4-16(14)25-21(18)23)20-17(27-8-2-7-24-27)5-6-19(26-20)29-10-9-28/h2-8,11-13,28H,9-10H2,1H3,(H2,23,25)/t13-/m0/s1
InChIKeyPUPIUZABCSPSRR-ZDUSSCGKSA-N
MW409.42 g/mol
LogP3.05
Rot. Bonds7

About 2-[[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethanol

2-[[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethanol (PubChem CID 146591989) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 2-[[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethanol.

Molecular Properties

Compound Name2-[[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethanol
PubChem CID146591989
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name2-[[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethanol
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1N)c1nc(OCCO)ccc1-n1cccn1
InChIInChI=1S/C21H20FN5O3/c1-13(30-18-12-14-11-15(22)3-4-16(14)25-21(18)23)20-17(27-8-2-7-24-27)5-6-19(26-20)29-10-9-28/h2-8,11-13,28H,9-10H2,1H3,(H2,23,25)/t13-/m0/s1
InChIKeyPUPIUZABCSPSRR-ZDUSSCGKSA-N
XLogP3.05
TPSA108.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.05
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-yl-2-pyridinyl]oxy]ethanol?
The IUPAC name of 2-[[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethanol (CID 146591989) is 2-[[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethanol.
What is the SMILES notation for 2-[[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethanol?
The canonical SMILES for 2-[[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethanol is C[C@H](Oc1cc2cc(F)ccc2nc1N)c1nc(OCCO)ccc1-n1cccn1.
What is the InChIKey of 2-[[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethanol?
The InChIKey is PUPIUZABCSPSRR-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-13(30-18-12-14-11-15(22)3-4-16(14)25-21(18)23)20-17(27-8-2-7-24-27)5-6-19(26-20)29-10-9-28/h2-8,11-13,28H,9-10H2,1H3,(H2,23,25)/t13-/m0/s1.
What are the key properties of 2-[[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethanol?
2-[[6-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-2-pyridinyl]oxy]ethanol has a molecular weight of 409.42 g/mol, XLogP of 3.05, 7 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-yl-2-pyridinyl]oxy]ethanol is sourced from PubChem (CID 146591989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).