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

C22H22F5N3O — CID 118420197

IUPAC(2S)-1-[[5-(5,7-difluoroquinolin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ncc(-c2ccnc3cc(F)cc(F)c23)cc1C(F)(F)F
InChIInChI=1S/C22H22F5N3O/c1-12(2)9-21(3,28)11-31-20-16(22(25,26)27)6-13(10-30-20)15-4-5-29-18-8-14(23)7-17(24)19(15)18/h4-8,10,12H,9,11,28H2,1-3H3/t21-/m0/s1
InChIKeySUUWMCAOZYIVCT-NRFANRHFSA-N
MW439.43 g/mol
LogP5.74
Rot. Bonds6

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

(2S)-1-[[5-(5,7-difluoroquinolin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118420197) has the molecular formula C22H22F5N3O and a molecular weight of 439.43 g/mol. Its IUPAC name is (2S)-1-[[5-(5,7-difluoroquinolin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[5-(5,7-difluoroquinolin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118420197
Molecular FormulaC22H22F5N3O
Molecular Weight439.43 g/mol
Exact Mass439.17
IUPAC Name(2S)-1-[[5-(5,7-difluoroquinolin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ncc(-c2ccnc3cc(F)cc(F)c23)cc1C(F)(F)F
InChIInChI=1S/C22H22F5N3O/c1-12(2)9-21(3,28)11-31-20-16(22(25,26)27)6-13(10-30-20)15-4-5-29-18-8-14(23)7-17(24)19(15)18/h4-8,10,12H,9,11,28H2,1-3H3/t21-/m0/s1
InChIKeySUUWMCAOZYIVCT-NRFANRHFSA-N
XLogP5.74
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.43
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[5-(5,7-difluoroquinolin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[5-(5,7-difluoroquinolin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118420197) is (2S)-1-[[5-(5,7-difluoroquinolin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[5-(5,7-difluoroquinolin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[5-(5,7-difluoroquinolin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ncc(-c2ccnc3cc(F)cc(F)c23)cc1C(F)(F)F.
What is the InChIKey of (2S)-1-[[5-(5,7-difluoroquinolin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is SUUWMCAOZYIVCT-NRFANRHFSA-N. The full InChI is InChI=1S/C22H22F5N3O/c1-12(2)9-21(3,28)11-31-20-16(22(25,26)27)6-13(10-30-20)15-4-5-29-18-8-14(23)7-17(24)19(15)18/h4-8,10,12H,9,11,28H2,1-3H3/t21-/m0/s1.
What are the key properties of (2S)-1-[[5-(5,7-difluoroquinolin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[5-(5,7-difluoroquinolin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 439.43 g/mol, XLogP of 5.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[5-(5,7-difluoroquinolin-4-yl)-3-(trifluoromethyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118420197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).