2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone

C22H20FN5O2 — CID 158755647

IUPAC2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(C(=O)CN)ccc1-n1cccn1
InChIInChI=1S/C22H20FN5O2/c1-13(30-21-11-15-9-16(23)4-5-18(15)27-22(21)25)17-10-14(20(29)12-24)3-6-19(17)28-8-2-7-26-28/h2-11,13H,12,24H2,1H3,(H2,25,27)/t13-/m0/s1
InChIKeyIOARNJOBLUEGKB-ZDUSSCGKSA-N
MW405.43 g/mol
LogP3.42
Rot. Bonds6

About 2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone

2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone (PubChem CID 158755647) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is 2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone.

Molecular Properties

Compound Name2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone
PubChem CID158755647
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC Name2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone
SMILESC[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(C(=O)CN)ccc1-n1cccn1
InChIInChI=1S/C22H20FN5O2/c1-13(30-21-11-15-9-16(23)4-5-18(15)27-22(21)25)17-10-14(20(29)12-24)3-6-19(17)28-8-2-7-26-28/h2-11,13H,12,24H2,1H3,(H2,25,27)/t13-/m0/s1
InChIKeyIOARNJOBLUEGKB-ZDUSSCGKSA-N
XLogP3.42
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.43
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone?
The IUPAC name of 2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone (CID 158755647) is 2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone.
What is the SMILES notation for 2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone?
The canonical SMILES for 2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone is C[C@H](Oc1cc2cc(F)ccc2nc1N)c1cc(C(=O)CN)ccc1-n1cccn1.
What is the InChIKey of 2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone?
The InChIKey is IOARNJOBLUEGKB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H20FN5O2/c1-13(30-21-11-15-9-16(23)4-5-18(15)27-22(21)25)17-10-14(20(29)12-24)3-6-19(17)28-8-2-7-26-28/h2-11,13H,12,24H2,1H3,(H2,25,27)/t13-/m0/s1.
What are the key properties of 2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone?
2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone has a molecular weight of 405.43 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]ethanone is sourced from PubChem (CID 158755647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).