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

C22H25F2N3O — CID 118419920

IUPAC(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCc1cc(-c2ccnc3cc(F)cc(F)c23)ncc1OC[C@@](C)(N)CC(C)C
InChIInChI=1S/C22H25F2N3O/c1-13(2)10-22(4,25)12-28-20-11-27-18(7-14(20)3)16-5-6-26-19-9-15(23)8-17(24)21(16)19/h5-9,11,13H,10,12,25H2,1-4H3/t22-/m0/s1
InChIKeyCTUGJRNJERMRLI-QFIPXVFZSA-N
MW385.46 g/mol
LogP5.03
Rot. Bonds6

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

(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118419920) has the molecular formula C22H25F2N3O and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118419920
Molecular FormulaC22H25F2N3O
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCc1cc(-c2ccnc3cc(F)cc(F)c23)ncc1OC[C@@](C)(N)CC(C)C
InChIInChI=1S/C22H25F2N3O/c1-13(2)10-22(4,25)12-28-20-11-27-18(7-14(20)3)16-5-6-26-19-9-15(23)8-17(24)21(16)19/h5-9,11,13H,10,12,25H2,1-4H3/t22-/m0/s1
InChIKeyCTUGJRNJERMRLI-QFIPXVFZSA-N
XLogP5.03
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118419920) is (2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is Cc1cc(-c2ccnc3cc(F)cc(F)c23)ncc1OC[C@@](C)(N)CC(C)C.
What is the InChIKey of (2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is CTUGJRNJERMRLI-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25F2N3O/c1-13(2)10-22(4,25)12-28-20-11-27-18(7-14(20)3)16-5-6-26-19-9-15(23)8-17(24)21(16)19/h5-9,11,13H,10,12,25H2,1-4H3/t22-/m0/s1.
What are the key properties of (2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 385.46 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[6-(5,7-difluoroquinolin-4-yl)-4-methyl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118419920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).