2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-6-methoxy-5-(trifluoromethyl)pyridine

C17H17F5N2O4S — CID 134166766

IUPAC2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-6-methoxy-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)c(OC)nc1-c1ccc(OCC(C)(F)F)cn1
InChIInChI=1S/C17H17F5N2O4S/c1-4-29(25,26)13-7-11(17(20,21)22)15(27-3)24-14(13)12-6-5-10(8-23-12)28-9-16(2,18)19/h5-8H,4,9H2,1-3H3
InChIKeyRGLLLNRCJFFVJM-UHFFFAOYSA-N
MW440.39 g/mol
LogP4.00
Rot. Bonds7

About 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-6-methoxy-5-(trifluoromethyl)pyridine

2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-6-methoxy-5-(trifluoromethyl)pyridine (PubChem CID 134166766) has the molecular formula C17H17F5N2O4S and a molecular weight of 440.39 g/mol. Its IUPAC name is 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-6-methoxy-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-6-methoxy-5-(trifluoromethyl)pyridine
PubChem CID134166766
Molecular FormulaC17H17F5N2O4S
Molecular Weight440.39 g/mol
Exact Mass440.08
IUPAC Name2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-6-methoxy-5-(trifluoromethyl)pyridine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)c(OC)nc1-c1ccc(OCC(C)(F)F)cn1
InChIInChI=1S/C17H17F5N2O4S/c1-4-29(25,26)13-7-11(17(20,21)22)15(27-3)24-14(13)12-6-5-10(8-23-12)28-9-16(2,18)19/h5-8H,4,9H2,1-3H3
InChIKeyRGLLLNRCJFFVJM-UHFFFAOYSA-N
XLogP4.00
TPSA78.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.39
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-6-methoxy-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-6-methoxy-5-(trifluoromethyl)pyridine (CID 134166766) is 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-6-methoxy-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-6-methoxy-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-6-methoxy-5-(trifluoromethyl)pyridine is CCS(=O)(=O)c1cc(C(F)(F)F)c(OC)nc1-c1ccc(OCC(C)(F)F)cn1.
What is the InChIKey of 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-6-methoxy-5-(trifluoromethyl)pyridine?
The InChIKey is RGLLLNRCJFFVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F5N2O4S/c1-4-29(25,26)13-7-11(17(20,21)22)15(27-3)24-14(13)12-6-5-10(8-23-12)28-9-16(2,18)19/h5-8H,4,9H2,1-3H3.
What are the key properties of 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-6-methoxy-5-(trifluoromethyl)pyridine?
2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-6-methoxy-5-(trifluoromethyl)pyridine has a molecular weight of 440.39 g/mol, XLogP of 4.00, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2,2-difluoropropoxy)-2-pyridinyl]-3-ethylsulfonyl-6-methoxy-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 134166766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).