[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone

C20H17F2N3O4S — CID 118273765

IUPAC[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone
SMILESCS(=O)(=O)C1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)F)cn4)ccc3n2)C1
InChIInChI=1S/C20H17F2N3O4S/c1-30(27,28)15-10-25(11-15)20(26)17-5-2-12-8-14(4-6-16(12)24-17)29-18-7-3-13(9-23-18)19(21)22/h2-9,15,19H,10-11H2,1H3
InChIKeyPLDSQQAHYAXKBM-UHFFFAOYSA-N
MW433.44 g/mol
LogP3.23
Rot. Bonds5

About [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone

[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone (PubChem CID 118273765) has the molecular formula C20H17F2N3O4S and a molecular weight of 433.44 g/mol. Its IUPAC name is [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone.

Molecular Properties

Compound Name[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone
PubChem CID118273765
Molecular FormulaC20H17F2N3O4S
Molecular Weight433.44 g/mol
Exact Mass433.09
IUPAC Name[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone
SMILESCS(=O)(=O)C1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)F)cn4)ccc3n2)C1
InChIInChI=1S/C20H17F2N3O4S/c1-30(27,28)15-10-25(11-15)20(26)17-5-2-12-8-14(4-6-16(12)24-17)29-18-7-3-13(9-23-18)19(21)22/h2-9,15,19H,10-11H2,1H3
InChIKeyPLDSQQAHYAXKBM-UHFFFAOYSA-N
XLogP3.23
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.44
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone?
The IUPAC name of [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone (CID 118273765) is [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone.
What is the SMILES notation for [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone?
The canonical SMILES for [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone is CS(=O)(=O)C1CN(C(=O)c2ccc3cc(Oc4ccc(C(F)F)cn4)ccc3n2)C1.
What is the InChIKey of [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone?
The InChIKey is PLDSQQAHYAXKBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O4S/c1-30(27,28)15-10-25(11-15)20(26)17-5-2-12-8-14(4-6-16(12)24-17)29-18-7-3-13(9-23-18)19(21)22/h2-9,15,19H,10-11H2,1H3.
What are the key properties of [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone?
[6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone has a molecular weight of 433.44 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[[5-(difluoromethyl)-2-pyridinyl]oxy]quinolin-2-yl]-(3-methylsulfonylazetidin-1-yl)methanone is sourced from PubChem (CID 118273765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).