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

C53H47F6N11O12S2 — CID 87609532

IUPAC2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)c3ccc(C#N)cc3)CC2)nc1C(F)F.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)c3cccc(C#N)c3)CC2)nc1C(F)F.O=C(O)c1cccnc1C(F)F
InChIInChI=1S/2C23H21F2N5O5S.C7H5F2NO2/c1-2-35-23(32)18-11-16(13-27)21(28-19(18)20(24)25)30-9-7-15(8-10-30)22(31)29-36(33,34)17-5-3-14(12-26)4-6-17;1-2-35-23(32)18-11-16(13-27)21(28-19(18)20(24)25)30-8-6-15(7-9-30)22(31)29-36(33,34)17-5-3-4-14(10-17)12-26;8-6(9)5-4(7(11)12)2-1-3-10-5/h3-6,11,15,20H,2,7-10H2,1H3,(H,29,31);3-5,10-11,15,20H,2,6-9H2,1H3,(H,29,31);1-3,6H,(H,11,12)
InChIKeyFEBSXGGKFKHMAW-UHFFFAOYSA-N
MW1208.15 g/mol
LogP7.04
Rot. Bonds16

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

2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 87609532) has the molecular formula C53H47F6N11O12S2 and a molecular weight of 1208.15 g/mol. Its IUPAC name is 2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Name2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate
PubChem CID87609532
Molecular FormulaC53H47F6N11O12S2
Molecular Weight1208.15 g/mol
Exact Mass1207.28
IUPAC Name2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)c3ccc(C#N)cc3)CC2)nc1C(F)F.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)c3cccc(C#N)c3)CC2)nc1C(F)F.O=C(O)c1cccnc1C(F)F
InChIInChI=1S/2C23H21F2N5O5S.C7H5F2NO2/c1-2-35-23(32)18-11-16(13-27)21(28-19(18)20(24)25)30-9-7-15(8-10-30)22(31)29-36(33,34)17-5-3-14(12-26)4-6-17;1-2-35-23(32)18-11-16(13-27)21(28-19(18)20(24)25)30-8-6-15(7-9-30)22(31)29-36(33,34)17-5-3-4-14(10-17)12-26;8-6(9)5-4(7(11)12)2-1-3-10-5/h3-6,11,15,20H,2,7-10H2,1H3,(H,29,31);3-5,10-11,15,20H,2,6-9H2,1H3,(H,29,31);1-3,6H,(H,11,12)
InChIKeyFEBSXGGKFKHMAW-UHFFFAOYSA-N
XLogP7.04
TPSA356.69 Ų
H-Bond Donors3
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.15
LogP ≤ 57.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1020

Analyze 2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of 2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate (CID 87609532) is 2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for 2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for 2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)c3ccc(C#N)cc3)CC2)nc1C(F)F.CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)c3cccc(C#N)c3)CC2)nc1C(F)F.O=C(O)c1cccnc1C(F)F.
What is the InChIKey of 2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is FEBSXGGKFKHMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H21F2N5O5S.C7H5F2NO2/c1-2-35-23(32)18-11-16(13-27)21(28-19(18)20(24)25)30-9-7-15(8-10-30)22(31)29-36(33,34)17-5-3-14(12-26)4-6-17;1-2-35-23(32)18-11-16(13-27)21(28-19(18)20(24)25)30-8-6-15(7-9-30)22(31)29-36(33,34)17-5-3-4-14(10-17)12-26;8-6(9)5-4(7(11)12)2-1-3-10-5/h3-6,11,15,20H,2,7-10H2,1H3,(H,29,31);3-5,10-11,15,20H,2,6-9H2,1H3,(H,29,31);1-3,6H,(H,11,12).
What are the key properties of 2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate?
2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 1208.15 g/mol, XLogP of 7.04, 16 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(difluoromethyl)pyridine-3-carboxylic acid;ethyl 5-cyano-6-[4-[(3-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(4-cyanophenyl)sulfonylcarbamoyl]piperidin-1-yl]-2-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 87609532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).