difluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate

C28H22F4N6O7S — CID 160572647

IUPACdifluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccc(C#N)cc3)C2)nc1C(F)F.O=C(OC(F)F)c1cccnc1
InChIInChI=1S/C21H17F2N5O5S.C7H5F2NO2/c1-2-33-21(30)16-7-13(9-25)19(26-17(16)18(22)23)28-10-14(11-28)20(29)27-34(31,32)15-5-3-12(8-24)4-6-15;8-7(9)12-6(11)5-2-1-3-10-4-5/h3-7,14,18H,2,10-11H2,1H3,(H,27,29);1-4,7H
InChIKeyRATAWSLWAFBHHI-UHFFFAOYSA-N
MW662.58 g/mol
LogP3.34
Rot. Bonds9

About difluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate

difluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 160572647) has the molecular formula C28H22F4N6O7S and a molecular weight of 662.58 g/mol. Its IUPAC name is difluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namedifluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate
PubChem CID160572647
Molecular FormulaC28H22F4N6O7S
Molecular Weight662.58 g/mol
Exact Mass662.12
IUPAC Namedifluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccc(C#N)cc3)C2)nc1C(F)F.O=C(OC(F)F)c1cccnc1
InChIInChI=1S/C21H17F2N5O5S.C7H5F2NO2/c1-2-33-21(30)16-7-13(9-25)19(26-17(16)18(22)23)28-10-14(11-28)20(29)27-34(31,32)15-5-3-12(8-24)4-6-15;8-7(9)12-6(11)5-2-1-3-10-4-5/h3-7,14,18H,2,10-11H2,1H3,(H,27,29);1-4,7H
InChIKeyRATAWSLWAFBHHI-UHFFFAOYSA-N
XLogP3.34
TPSA192.44 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.58
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Frequently Asked Questions

What is the IUPAC name of difluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of difluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate (CID 160572647) is difluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for difluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for difluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CC(C(=O)NS(=O)(=O)c3ccc(C#N)cc3)C2)nc1C(F)F.O=C(OC(F)F)c1cccnc1.
What is the InChIKey of difluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is RATAWSLWAFBHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2N5O5S.C7H5F2NO2/c1-2-33-21(30)16-7-13(9-25)19(26-17(16)18(22)23)28-10-14(11-28)20(29)27-34(31,32)15-5-3-12(8-24)4-6-15;8-7(9)12-6(11)5-2-1-3-10-4-5/h3-7,14,18H,2,10-11H2,1H3,(H,27,29);1-4,7H.
What are the key properties of difluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate?
difluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 662.58 g/mol, XLogP of 3.34, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for difluoromethyl pyridine-3-carboxylate;ethyl 5-cyano-6-[3-[(4-cyanophenyl)sulfonylcarbamoyl]azetidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 160572647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).