5-[[4-chloro-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-1-amine

C21H22ClF2N3O — CID 118419728

IUPAC5-[[4-chloro-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-1-amine
SMILESCC(CN)CC(C)COc1cnc(-c2ccnc3cc(F)cc(F)c23)cc1Cl
InChIInChI=1S/C21H22ClF2N3O/c1-12(9-25)5-13(2)11-28-20-10-27-18(8-16(20)22)15-3-4-26-19-7-14(23)6-17(24)21(15)19/h3-4,6-8,10,12-13H,5,9,11,25H2,1-2H3
InChIKeyONXPUOMOQWAFAK-UHFFFAOYSA-N
MW405.88 g/mol
LogP5.23
Rot. Bonds7

About 5-[[4-chloro-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-1-amine

5-[[4-chloro-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-1-amine (PubChem CID 118419728) has the molecular formula C21H22ClF2N3O and a molecular weight of 405.88 g/mol. Its IUPAC name is 5-[[4-chloro-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-1-amine.

Molecular Properties

Compound Name5-[[4-chloro-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-1-amine
PubChem CID118419728
Molecular FormulaC21H22ClF2N3O
Molecular Weight405.88 g/mol
Exact Mass405.14
IUPAC Name5-[[4-chloro-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-1-amine
SMILESCC(CN)CC(C)COc1cnc(-c2ccnc3cc(F)cc(F)c23)cc1Cl
InChIInChI=1S/C21H22ClF2N3O/c1-12(9-25)5-13(2)11-28-20-10-27-18(8-16(20)22)15-3-4-26-19-7-14(23)6-17(24)21(15)19/h3-4,6-8,10,12-13H,5,9,11,25H2,1-2H3
InChIKeyONXPUOMOQWAFAK-UHFFFAOYSA-N
XLogP5.23
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.88
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-chloro-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-1-amine?
The IUPAC name of 5-[[4-chloro-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-1-amine (CID 118419728) is 5-[[4-chloro-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-1-amine.
What is the SMILES notation for 5-[[4-chloro-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-1-amine?
The canonical SMILES for 5-[[4-chloro-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-1-amine is CC(CN)CC(C)COc1cnc(-c2ccnc3cc(F)cc(F)c23)cc1Cl.
What is the InChIKey of 5-[[4-chloro-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-1-amine?
The InChIKey is ONXPUOMOQWAFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClF2N3O/c1-12(9-25)5-13(2)11-28-20-10-27-18(8-16(20)22)15-3-4-26-19-7-14(23)6-17(24)21(15)19/h3-4,6-8,10,12-13H,5,9,11,25H2,1-2H3.
What are the key properties of 5-[[4-chloro-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-1-amine?
5-[[4-chloro-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-1-amine has a molecular weight of 405.88 g/mol, XLogP of 5.23, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-chloro-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-1-amine is sourced from PubChem (CID 118419728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).