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

C20H27F2N3O — CID 118429846

IUPAC(2S)-1-[[3-(difluoromethyl)-5-(2,3-dimethyl-4-pyridinyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCc1nccc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)c1C
InChIInChI=1S/C20H27F2N3O/c1-12(2)9-20(5,23)11-26-19-17(18(21)22)8-15(10-25-19)16-6-7-24-14(4)13(16)3/h6-8,10,12,18H,9,11,23H2,1-5H3/t20-/m0/s1
InChIKeyYDCQQXLCXQJVHO-FQEVSTJZSA-N
MW363.45 g/mol
LogP4.84
Rot. Bonds7

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

(2S)-1-[[3-(difluoromethyl)-5-(2,3-dimethyl-4-pyridinyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (PubChem CID 118429846) has the molecular formula C20H27F2N3O and a molecular weight of 363.45 g/mol. Its IUPAC name is (2S)-1-[[3-(difluoromethyl)-5-(2,3-dimethyl-4-pyridinyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.

Molecular Properties

Compound Name(2S)-1-[[3-(difluoromethyl)-5-(2,3-dimethyl-4-pyridinyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
PubChem CID118429846
Molecular FormulaC20H27F2N3O
Molecular Weight363.45 g/mol
Exact Mass363.21
IUPAC Name(2S)-1-[[3-(difluoromethyl)-5-(2,3-dimethyl-4-pyridinyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine
SMILESCc1nccc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)c1C
InChIInChI=1S/C20H27F2N3O/c1-12(2)9-20(5,23)11-26-19-17(18(21)22)8-15(10-25-19)16-6-7-24-14(4)13(16)3/h6-8,10,12,18H,9,11,23H2,1-5H3/t20-/m0/s1
InChIKeyYDCQQXLCXQJVHO-FQEVSTJZSA-N
XLogP4.84
TPSA61.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.45
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-1-[[3-(difluoromethyl)-5-(2,3-dimethyl-4-pyridinyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[[3-(difluoromethyl)-5-(2,3-dimethyl-4-pyridinyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The IUPAC name of (2S)-1-[[3-(difluoromethyl)-5-(2,3-dimethyl-4-pyridinyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine (CID 118429846) is (2S)-1-[[3-(difluoromethyl)-5-(2,3-dimethyl-4-pyridinyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine.
What is the SMILES notation for (2S)-1-[[3-(difluoromethyl)-5-(2,3-dimethyl-4-pyridinyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The canonical SMILES for (2S)-1-[[3-(difluoromethyl)-5-(2,3-dimethyl-4-pyridinyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is Cc1nccc(-c2cnc(OC[C@@](C)(N)CC(C)C)c(C(F)F)c2)c1C.
What is the InChIKey of (2S)-1-[[3-(difluoromethyl)-5-(2,3-dimethyl-4-pyridinyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
The InChIKey is YDCQQXLCXQJVHO-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H27F2N3O/c1-12(2)9-20(5,23)11-26-19-17(18(21)22)8-15(10-25-19)16-6-7-24-14(4)13(16)3/h6-8,10,12,18H,9,11,23H2,1-5H3/t20-/m0/s1.
What are the key properties of (2S)-1-[[3-(difluoromethyl)-5-(2,3-dimethyl-4-pyridinyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine?
(2S)-1-[[3-(difluoromethyl)-5-(2,3-dimethyl-4-pyridinyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine has a molecular weight of 363.45 g/mol, XLogP of 4.84, 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-(2,3-dimethyl-4-pyridinyl)-2-pyridinyl]oxy]-2,4-dimethylpentan-2-amine is sourced from PubChem (CID 118429846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).