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

C22H25F2N3O — CID 118429808

IUPAC(2S)-1-[[2-(difluoromethyl)-6-quinolin-4-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccccc23)nc1C(F)F
InChIInChI=1S/C22H25F2N3O/c1-14(2)12-22(3,25)13-28-19-9-8-18(27-20(19)21(23)24)16-10-11-26-17-7-5-4-6-15(16)17/h4-11,14,21H,12-13,25H2,1-3H3/t22-/m0/s1
InChIKeyKQUJMVTULOTQPQ-QFIPXVFZSA-N
MW385.46 g/mol
LogP5.38
Rot. Bonds7

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

(2S)-1-[[2-(difluoromethyl)-6-quinolin-4-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118429808) has the molecular formula C22H25F2N3O and a molecular weight of 385.46 g/mol. Its IUPAC name is (2S)-1-[[2-(difluoromethyl)-6-quinolin-4-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[2-(difluoromethyl)-6-quinolin-4-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118429808
Molecular FormulaC22H25F2N3O
Molecular Weight385.46 g/mol
Exact Mass385.20
IUPAC Name(2S)-1-[[2-(difluoromethyl)-6-quinolin-4-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccccc23)nc1C(F)F
InChIInChI=1S/C22H25F2N3O/c1-14(2)12-22(3,25)13-28-19-9-8-18(27-20(19)21(23)24)16-10-11-26-17-7-5-4-6-15(16)17/h4-11,14,21H,12-13,25H2,1-3H3/t22-/m0/s1
InChIKeyKQUJMVTULOTQPQ-QFIPXVFZSA-N
XLogP5.38
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[2-(difluoromethyl)-6-quinolin-4-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[2-(difluoromethyl)-6-quinolin-4-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118429808) is (2S)-1-[[2-(difluoromethyl)-6-quinolin-4-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[2-(difluoromethyl)-6-quinolin-4-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[2-(difluoromethyl)-6-quinolin-4-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is CC(C)C[C@](C)(N)COc1ccc(-c2ccnc3ccccc23)nc1C(F)F.
What is the InChIKey of (2S)-1-[[2-(difluoromethyl)-6-quinolin-4-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is KQUJMVTULOTQPQ-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H25F2N3O/c1-14(2)12-22(3,25)13-28-19-9-8-18(27-20(19)21(23)24)16-10-11-26-17-7-5-4-6-15(16)17/h4-11,14,21H,12-13,25H2,1-3H3/t22-/m0/s1.
What are the key properties of (2S)-1-[[2-(difluoromethyl)-6-quinolin-4-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[2-(difluoromethyl)-6-quinolin-4-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 385.46 g/mol, XLogP of 5.38, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[2-(difluoromethyl)-6-quinolin-4-yl-3-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118429808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).