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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Related Compounds

Pf-07059013
CID 146591762
2-[(1~{r})-1-[2-Azanyl-5-(1,3-Dimethylpyrazol-4-Yl)pyridin-3-Yl]oxyethyl]-4-Fluoranyl-~{n},~{n}-Dimethyl-Benzamide
CID 90644195
(17R)-20-amino-14-fluoro-5,9,17-trimethyl-10-oxo-18-oxa-5,6,9,21-tetrazatetracyclo[17.3.1.03,7.011,16]tricosa-1(23),3,6,11(16),12,14,19,21-octaene-4-carbonitrile
CID 155511865
(17R)-20-amino-14-fluoro-4,6,9,17-tetramethyl-18-oxa-5,6,9,21-tetrazatetracyclo[17.3.1.03,7.011,16]tricosa-1(23),3(7),4,11(16),12,14,19,21-octaen-10-one
CID 155563111
3-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid
CID 146591759
3-[3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylphenyl]propanoic acid
CID 146591811
2-amino-3-[(1S)-1-[6-(2-hydroxyethoxy)-3-pyrazol-1-yl-2-pyridinyl]ethoxy]quinoline-6-carboxamide
CID 146591827
3-[(1S)-1-(2-amino-6-fluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid
CID 146591855
2-amino-8-fluoro-3-[(1S)-1-(5-fluoro-3-pyrazol-1-yl-2-pyridinyl)ethoxy]quinoline-6-carboxamide
CID 146591864
6-[(1S)-1-(2-amino-6,8-difluoroquinolin-3-yl)oxyethyl]-5-pyrazol-1-yl-1H-pyridin-2-one
CID 146591926
3-[(1S)-1-(2-amino-5,8-difluoroquinolin-3-yl)oxyethyl]-4-pyrazol-1-ylbenzoic acid
CID 146591936
(S)-6,8-Difluoro-3-(1-(5-fluoro-3-(1H-pyrazol-1-yl)pyridin-2-yl)ethoxy)quinolin-2-amine
CID 146592000

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).