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

C23H27F2N3O — CID 118429934

IUPAC(2S)-1-[[3-(difluoromethyl)-5-(7-methylquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCc1ccc2c(-c3cnc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c3)ccnc2c1
InChIInChI=1S/C23H27F2N3O/c1-14(2)11-23(4,26)13-29-22-19(21(24)25)10-16(12-28-22)17-7-8-27-20-9-15(3)5-6-18(17)20/h5-10,12,14,21H,11,13,26H2,1-4H3/t23-/m0/s1
InChIKeyVTQAPSZSIXWNQK-QHCPKHFHSA-N
MW399.49 g/mol
LogP5.69
Rot. Bonds7

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

(2S)-1-[[3-(difluoromethyl)-5-(7-methylquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118429934) has the molecular formula C23H27F2N3O and a molecular weight of 399.49 g/mol. Its IUPAC name is (2S)-1-[[3-(difluoromethyl)-5-(7-methylquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[3-(difluoromethyl)-5-(7-methylquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118429934
Molecular FormulaC23H27F2N3O
Molecular Weight399.49 g/mol
Exact Mass399.21
IUPAC Name(2S)-1-[[3-(difluoromethyl)-5-(7-methylquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCc1ccc2c(-c3cnc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c3)ccnc2c1
InChIInChI=1S/C23H27F2N3O/c1-14(2)11-23(4,26)13-29-22-19(21(24)25)10-16(12-28-22)17-7-8-27-20-9-15(3)5-6-18(17)20/h5-10,12,14,21H,11,13,26H2,1-4H3/t23-/m0/s1
InChIKeyVTQAPSZSIXWNQK-QHCPKHFHSA-N
XLogP5.69
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.49
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-(difluoromethyl)-5-(7-methylquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[3-(difluoromethyl)-5-(7-methylquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118429934) is (2S)-1-[[3-(difluoromethyl)-5-(7-methylquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[3-(difluoromethyl)-5-(7-methylquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[3-(difluoromethyl)-5-(7-methylquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is Cc1ccc2c(-c3cnc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c3)ccnc2c1.
What is the InChIKey of (2S)-1-[[3-(difluoromethyl)-5-(7-methylquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is VTQAPSZSIXWNQK-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H27F2N3O/c1-14(2)11-23(4,26)13-29-22-19(21(24)25)10-16(12-28-22)17-7-8-27-20-9-15(3)5-6-18(17)20/h5-10,12,14,21H,11,13,26H2,1-4H3/t23-/m0/s1.
What are the key properties of (2S)-1-[[3-(difluoromethyl)-5-(7-methylquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[3-(difluoromethyl)-5-(7-methylquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 399.49 g/mol, XLogP of 5.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[[3-(difluoromethyl)-5-(7-methylquinolin-4-yl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118429934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).