ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate

C28H31F2N5O6S — CID 24997697

About ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate

ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate (PubChem CID 24997697) has the molecular formula C28H31F2N5O6S and a molecular weight of 603.65 g/mol. Its IUPAC name is ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate
• PubChem CID: 24997697
• Molecular Formula: C28H31F2N5O6S
• Molecular Weight: 603.65 g/mol
• Exact Mass: 603.20
• IUPAC Name: ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1CN1CCCCC1=O
• InChI: InChI=1S/C28H31F2N5O6S/c1-2-41-28(38)22-13-20(15-31)26(32-24(22)16-35-10-4-3-5-25(35)36)34-11-8-18(9-12-34)27(37)33-42(39,40)17-19-6-7-21(29)14-23(19)30/h6-7,13-14,18H,2-5,8-12,16-17H2,1H3,(H,33,37)
• InChIKey: HRZVGKSOEMOXHU-UHFFFAOYSA-N
• XLogP: 2.78
• TPSA: 149.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.65
LogP ≤ 5	2.78
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate?

The IUPAC name of ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate (CID 24997697) is ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate?

The canonical SMILES for ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1CN1CCCCC1=O.

What is the InChIKey of ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate?

The InChIKey is HRZVGKSOEMOXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O6S/c1-2-41-28(38)22-13-20(15-31)26(32-24(22)16-35-10-4-3-5-25(35)36)34-11-8-18(9-12-34)27(37)33-42(39,40)17-19-6-7-21(29)14-23(19)30/h6-7,13-14,18H,2-5,8-12,16-17H2,1H3,(H,33,37).

What are the key properties of ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate?

ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate has a molecular weight of 603.65 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 24997697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).