6-[5-(2,2-difluoropropoxy)-2-pyridinyl]-5-ethylsulfonyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyridin-2-amine

C18H17F8N3O3S — CID 134166762

IUPAC6-[5-(2,2-difluoropropoxy)-2-pyridinyl]-5-ethylsulfonyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyridin-2-amine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)c(NCC(F)(F)F)nc1-c1ccc(OCC(C)(F)F)cn1
InChIInChI=1S/C18H17F8N3O3S/c1-3-33(30,31)13-6-11(18(24,25)26)15(28-8-17(21,22)23)29-14(13)12-5-4-10(7-27-12)32-9-16(2,19)20/h4-7H,3,8-9H2,1-2H3,(H,28,29)
InChIKeyKXXYSOPYXKUEKW-UHFFFAOYSA-N
MW507.40 g/mol
LogP4.96
Rot. Bonds8

About 6-[5-(2,2-difluoropropoxy)-2-pyridinyl]-5-ethylsulfonyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyridin-2-amine

6-[5-(2,2-difluoropropoxy)-2-pyridinyl]-5-ethylsulfonyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyridin-2-amine (PubChem CID 134166762) has the molecular formula C18H17F8N3O3S and a molecular weight of 507.40 g/mol. Its IUPAC name is 6-[5-(2,2-difluoropropoxy)-2-pyridinyl]-5-ethylsulfonyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyridin-2-amine.

Molecular Properties

Compound Name6-[5-(2,2-difluoropropoxy)-2-pyridinyl]-5-ethylsulfonyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyridin-2-amine
PubChem CID134166762
Molecular FormulaC18H17F8N3O3S
Molecular Weight507.40 g/mol
Exact Mass507.09
IUPAC Name6-[5-(2,2-difluoropropoxy)-2-pyridinyl]-5-ethylsulfonyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyridin-2-amine
SMILESCCS(=O)(=O)c1cc(C(F)(F)F)c(NCC(F)(F)F)nc1-c1ccc(OCC(C)(F)F)cn1
InChIInChI=1S/C18H17F8N3O3S/c1-3-33(30,31)13-6-11(18(24,25)26)15(28-8-17(21,22)23)29-14(13)12-5-4-10(7-27-12)32-9-16(2,19)20/h4-7H,3,8-9H2,1-2H3,(H,28,29)
InChIKeyKXXYSOPYXKUEKW-UHFFFAOYSA-N
XLogP4.96
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.40
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2,2-difluoropropoxy)-2-pyridinyl]-5-ethylsulfonyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyridin-2-amine?
The IUPAC name of 6-[5-(2,2-difluoropropoxy)-2-pyridinyl]-5-ethylsulfonyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyridin-2-amine (CID 134166762) is 6-[5-(2,2-difluoropropoxy)-2-pyridinyl]-5-ethylsulfonyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyridin-2-amine.
What is the SMILES notation for 6-[5-(2,2-difluoropropoxy)-2-pyridinyl]-5-ethylsulfonyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyridin-2-amine?
The canonical SMILES for 6-[5-(2,2-difluoropropoxy)-2-pyridinyl]-5-ethylsulfonyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyridin-2-amine is CCS(=O)(=O)c1cc(C(F)(F)F)c(NCC(F)(F)F)nc1-c1ccc(OCC(C)(F)F)cn1.
What is the InChIKey of 6-[5-(2,2-difluoropropoxy)-2-pyridinyl]-5-ethylsulfonyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyridin-2-amine?
The InChIKey is KXXYSOPYXKUEKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F8N3O3S/c1-3-33(30,31)13-6-11(18(24,25)26)15(28-8-17(21,22)23)29-14(13)12-5-4-10(7-27-12)32-9-16(2,19)20/h4-7H,3,8-9H2,1-2H3,(H,28,29).
What are the key properties of 6-[5-(2,2-difluoropropoxy)-2-pyridinyl]-5-ethylsulfonyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyridin-2-amine?
6-[5-(2,2-difluoropropoxy)-2-pyridinyl]-5-ethylsulfonyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyridin-2-amine has a molecular weight of 507.40 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2,2-difluoropropoxy)-2-pyridinyl]-5-ethylsulfonyl-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)pyridin-2-amine is sourced from PubChem (CID 134166762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).