ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate

C45H48ClF4N7O10S2 — CID 87609513

IUPACethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C(F)F.CCOC(=O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C(F)F
InChIInChI=1S/C23H24F2N4O5S.C22H24ClF2N3O5S/c1-2-34-23(31)18-12-17(13-26)21(27-19(18)20(24)25)29-10-8-16(9-11-29)22(30)28-35(32,33)14-15-6-4-3-5-7-15;1-2-33-22(30)16-12-17(23)20(26-18(16)19(24)25)28-10-8-15(9-11-28)21(29)27-34(31,32)13-14-6-4-3-5-7-14/h3-7,12,16,20H,2,8-11,14H2,1H3,(H,28,30);3-7,12,15,19H,2,8-11,13H2,1H3,(H,27,29)
InChIKeyNUPDIKVJNLPNBB-UHFFFAOYSA-N
MW1022.50 g/mol
LogP6.64
Rot. Bonds16

About ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate

ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate (PubChem CID 87609513) has the molecular formula C45H48ClF4N7O10S2 and a molecular weight of 1022.50 g/mol. Its IUPAC name is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
PubChem CID87609513
Molecular FormulaC45H48ClF4N7O10S2
Molecular Weight1022.50 g/mol
Exact Mass1021.25
IUPAC Nameethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
SMILESCCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C(F)F.CCOC(=O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C(F)F
InChIInChI=1S/C23H24F2N4O5S.C22H24ClF2N3O5S/c1-2-34-23(31)18-12-17(13-26)21(27-19(18)20(24)25)29-10-8-16(9-11-29)22(30)28-35(32,33)14-15-6-4-3-5-7-15;1-2-33-22(30)16-12-17(23)20(26-18(16)19(24)25)28-10-8-15(9-11-28)21(29)27-34(31,32)13-14-6-4-3-5-7-14/h3-7,12,16,20H,2,8-11,14H2,1H3,(H,28,30);3-7,12,15,19H,2,8-11,13H2,1H3,(H,27,29)
InChIKeyNUPDIKVJNLPNBB-UHFFFAOYSA-N
XLogP6.64
TPSA235.13 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001022.50
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Analyze ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate?
The IUPAC name of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate (CID 87609513) is ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate.
What is the SMILES notation for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate?
The canonical SMILES for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate is CCOC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C(F)F.CCOC(=O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C(F)F.
What is the InChIKey of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate?
The InChIKey is NUPDIKVJNLPNBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2N4O5S.C22H24ClF2N3O5S/c1-2-34-23(31)18-12-17(13-26)21(27-19(18)20(24)25)29-10-8-16(9-11-29)22(30)28-35(32,33)14-15-6-4-3-5-7-15;1-2-33-22(30)16-12-17(23)20(26-18(16)19(24)25)28-10-8-15(9-11-28)21(29)27-34(31,32)13-14-6-4-3-5-7-14/h3-7,12,16,20H,2,8-11,14H2,1H3,(H,28,30);3-7,12,15,19H,2,8-11,13H2,1H3,(H,27,29).
What are the key properties of ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate?
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate has a molecular weight of 1022.50 g/mol, XLogP of 6.64, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylate;ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate is sourced from PubChem (CID 87609513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).