2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide

C21H17F2N5O2 — CID 162673556

IUPAC2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide
SMILESC[C@H](Oc1cc2cc(C(N)=O)ccc2nc1N)c1cc(F)c(F)cc1-n1cccn1
InChIInChI=1S/C21H17F2N5O2/c1-11(14-9-15(22)16(23)10-18(14)28-6-2-5-26-28)30-19-8-13-7-12(21(25)29)3-4-17(13)27-20(19)24/h2-11H,1H3,(H2,24,27)(H2,25,29)/t11-/m0/s1
InChIKeyOUICJZHIQAKXGL-NSHDSACASA-N
MW409.40 g/mol
LogP3.52
Rot. Bonds5

About 2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide

2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide (PubChem CID 162673556) has the molecular formula C21H17F2N5O2 and a molecular weight of 409.40 g/mol. Its IUPAC name is 2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide.

Molecular Properties

Compound Name2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide
PubChem CID162673556
Molecular FormulaC21H17F2N5O2
Molecular Weight409.40 g/mol
Exact Mass409.14
IUPAC Name2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide
SMILESC[C@H](Oc1cc2cc(C(N)=O)ccc2nc1N)c1cc(F)c(F)cc1-n1cccn1
InChIInChI=1S/C21H17F2N5O2/c1-11(14-9-15(22)16(23)10-18(14)28-6-2-5-26-28)30-19-8-13-7-12(21(25)29)3-4-17(13)27-20(19)24/h2-11H,1H3,(H2,24,27)(H2,25,29)/t11-/m0/s1
InChIKeyOUICJZHIQAKXGL-NSHDSACASA-N
XLogP3.52
TPSA109.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 53.52
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-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide?
The IUPAC name of 2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide (CID 162673556) is 2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide.
What is the SMILES notation for 2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide?
The canonical SMILES for 2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide is C[C@H](Oc1cc2cc(C(N)=O)ccc2nc1N)c1cc(F)c(F)cc1-n1cccn1.
What is the InChIKey of 2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide?
The InChIKey is OUICJZHIQAKXGL-NSHDSACASA-N. The full InChI is InChI=1S/C21H17F2N5O2/c1-11(14-9-15(22)16(23)10-18(14)28-6-2-5-26-28)30-19-8-13-7-12(21(25)29)3-4-17(13)27-20(19)24/h2-11H,1H3,(H2,24,27)(H2,25,29)/t11-/m0/s1.
What are the key properties of 2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide?
2-amino-3-[(1S)-1-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide has a molecular weight of 409.40 g/mol, XLogP of 3.52, 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-(4,5-difluoro-2-pyrazol-1-ylphenyl)ethoxy]quinoline-6-carboxamide is sourced from PubChem (CID 162673556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).