ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate

C24H25F3N4O5S — CID 24794913

IUPACethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3cc(C)ccc3F)CC2)nc1C(F)F
InChIInChI=1S/C24H25F3N4O5S/c1-3-36-24(33)18-11-16(12-28)22(29-20(18)21(26)27)31-8-6-15(7-9-31)23(32)30-37(34,35)13-17-10-14(2)4-5-19(17)25/h4-5,10-11,15,21H,3,6-9,13H2,1-2H3,(H,30,32)
InChIKeyCBBQIETTXCOYQJ-UHFFFAOYSA-N
MW538.55 g/mol
LogP3.38
Rot. Bonds8

About ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate

ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate (PubChem CID 24794913) has the molecular formula C24H25F3N4O5S and a molecular weight of 538.55 g/mol. Its IUPAC name is ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
PubChem CID24794913
Molecular FormulaC24H25F3N4O5S
Molecular Weight538.55 g/mol
Exact Mass538.15
IUPAC Nameethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3cc(C)ccc3F)CC2)nc1C(F)F
InChIInChI=1S/C24H25F3N4O5S/c1-3-36-24(33)18-11-16(12-28)22(29-20(18)21(26)27)31-8-6-15(7-9-31)23(32)30-37(34,35)13-17-10-14(2)4-5-19(17)25/h4-5,10-11,15,21H,3,6-9,13H2,1-2H3,(H,30,32)
InChIKeyCBBQIETTXCOYQJ-UHFFFAOYSA-N
XLogP3.38
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.55
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

ethyl 6-[4-[(3-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 87609157
ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-fluoro-3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
CID 24794829
ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 24794988
ethyl 6-[3-[(2-chloro-4-fluorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 24794830
5-cyano-2-(difluoromethyl)-6-[3-[(3-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylic acid;ethyl 5-cyano-2-(difluoromethyl)-6-[3-[(4-methylphenyl)methylsulfonylcarbamoyl]azetidin-1-yl]pyridine-3-carboxylate
CID 87596481
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate
CID 86618307
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate
CID 68846450
ethyl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate
CID 24997697
propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 69226457
ethyl 6-[4-[(2-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methoxypyridine-3-carboxylate;ethyl 5-cyano-6-[4-[(3-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methoxypyridine-3-carboxylate
CID 162148371
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
1-(3-cyano-6-methyl-5-propan-2-yloxycarbonyl-2-pyridinyl)piperidine-4-carboxylic acid;propan-2-yl 6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-5-cyano-2-methylpyridine-3-carboxylate
CID 69299841

Frequently Asked Questions

What is the IUPAC name of ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The IUPAC name of ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate (CID 24794913) is ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate.
What is the SMILES notation for ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The canonical SMILES for ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3cc(C)ccc3F)CC2)nc1C(F)F.
What is the InChIKey of ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
The InChIKey is CBBQIETTXCOYQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N4O5S/c1-3-36-24(33)18-11-16(12-28)22(29-20(18)21(26)27)31-8-6-15(7-9-31)23(32)30-37(34,35)13-17-10-14(2)4-5-19(17)25/h4-5,10-11,15,21H,3,6-9,13H2,1-2H3,(H,30,32).
What are the key properties of ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate?
ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate has a molecular weight of 538.55 g/mol, XLogP of 3.38, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 24794913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).