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

C22H23F4N3O — CID 118421399

IUPAC(2S)-1-[[4-(difluoromethyl)-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1cnc(-c2ccnc3cc(F)cc(F)c23)cc1C(F)F
InChIInChI=1S/C22H23F4N3O/c1-12(2)9-22(3,27)11-30-19-10-29-17(8-15(19)21(25)26)14-4-5-28-18-7-13(23)6-16(24)20(14)18/h4-8,10,12,21H,9,11,27H2,1-3H3/t22-/m0/s1
InChIKeyOZMBCJAUHVADNN-QFIPXVFZSA-N
MW421.44 g/mol
LogP5.65
Rot. Bonds7

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

(2S)-1-[[4-(difluoromethyl)-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118421399) has the molecular formula C22H23F4N3O and a molecular weight of 421.44 g/mol. Its IUPAC name is (2S)-1-[[4-(difluoromethyl)-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[4-(difluoromethyl)-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118421399
Molecular FormulaC22H23F4N3O
Molecular Weight421.44 g/mol
Exact Mass421.18
IUPAC Name(2S)-1-[[4-(difluoromethyl)-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1cnc(-c2ccnc3cc(F)cc(F)c23)cc1C(F)F
InChIInChI=1S/C22H23F4N3O/c1-12(2)9-22(3,27)11-30-19-10-29-17(8-15(19)21(25)26)14-4-5-28-18-7-13(23)6-16(24)20(14)18/h4-8,10,12,21H,9,11,27H2,1-3H3/t22-/m0/s1
InChIKeyOZMBCJAUHVADNN-QFIPXVFZSA-N
XLogP5.65
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.44
LogP ≤ 55.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[4-(difluoromethyl)-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[4-(difluoromethyl)-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118421399) is (2S)-1-[[4-(difluoromethyl)-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[4-(difluoromethyl)-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[4-(difluoromethyl)-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1cnc(-c2ccnc3cc(F)cc(F)c23)cc1C(F)F.
What is the InChIKey of (2S)-1-[[4-(difluoromethyl)-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is OZMBCJAUHVADNN-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H23F4N3O/c1-12(2)9-22(3,27)11-30-19-10-29-17(8-15(19)21(25)26)14-4-5-28-18-7-13(23)6-16(24)20(14)18/h4-8,10,12,21H,9,11,27H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-1-[[4-(difluoromethyl)-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[4-(difluoromethyl)-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 421.44 g/mol, XLogP of 5.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[4-(difluoromethyl)-6-(5,7-difluoroquinolin-4-yl)-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118421399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).