2-amino-3-[(1S)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide

C21H18FN5O2 — CID 155294521

IUPAC2-amino-3-[(1S)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide
SMILESC[C@H](Oc1cc2cc(C(N)=O)ccc2nc1N)c1cc(F)ccc1-n1cccn1
InChIInChI=1S/C21H18FN5O2/c1-12(16-11-15(22)4-6-18(16)27-8-2-7-25-27)29-19-10-14-9-13(21(24)28)3-5-17(14)26-20(19)23/h2-12H,1H3,(H2,23,26)(H2,24,28)/t12-/m0/s1
InChIKeyNWHCWMITPAFCOH-LBPRGKRZSA-N
MW391.41 g/mol
LogP3.38
Rot. Bonds5

About 2-amino-3-[(1S)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide

2-amino-3-[(1S)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide (PubChem CID 155294521) has the molecular formula C21H18FN5O2 and a molecular weight of 391.41 g/mol. Its IUPAC name is 2-amino-3-[(1S)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-3-[(1S)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide
PubChem CID155294521
Molecular FormulaC21H18FN5O2
Molecular Weight391.41 g/mol
Exact Mass391.14
IUPAC Name2-amino-3-[(1S)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide
SMILESC[C@H](Oc1cc2cc(C(N)=O)ccc2nc1N)c1cc(F)ccc1-n1cccn1
InChIInChI=1S/C21H18FN5O2/c1-12(16-11-15(22)4-6-18(16)27-8-2-7-25-27)29-19-10-14-9-13(21(24)28)3-5-17(14)26-20(19)23/h2-12H,1H3,(H2,23,26)(H2,24,28)/t12-/m0/s1
InChIKeyNWHCWMITPAFCOH-LBPRGKRZSA-N
XLogP3.38
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1S)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide?
The IUPAC name of 2-amino-3-[(1S)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide (CID 155294521) is 2-amino-3-[(1S)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-3-[(1S)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-3-[(1S)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide is C[C@H](Oc1cc2cc(C(N)=O)ccc2nc1N)c1cc(F)ccc1-n1cccn1.
What is the InChIKey of 2-amino-3-[(1S)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide?
The InChIKey is NWHCWMITPAFCOH-LBPRGKRZSA-N. The full InChI is InChI=1S/C21H18FN5O2/c1-12(16-11-15(22)4-6-18(16)27-8-2-7-25-27)29-19-10-14-9-13(21(24)28)3-5-17(14)26-20(19)23/h2-12H,1H3,(H2,23,26)(H2,24,28)/t12-/m0/s1.
What are the key properties of 2-amino-3-[(1S)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide?
2-amino-3-[(1S)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide has a molecular weight of 391.41 g/mol, XLogP of 3.38, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1S)-1-(5-fluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide is sourced from PubChem (CID 155294521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).