6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylic acid

C20H20ClF2N3O5S — CID 141166068

IUPAC6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C(F)F
InChIInChI=1S/C20H20ClF2N3O5S/c21-15-10-14(20(28)29)16(17(22)23)24-18(15)26-8-6-13(7-9-26)19(27)25-32(30,31)11-12-4-2-1-3-5-12/h1-5,10,13,17H,6-9,11H2,(H,25,27)(H,28,29)
InChIKeyGFCLJKQGZKMDQX-UHFFFAOYSA-N
MW487.91 g/mol
LogP3.23
Rot. Bonds7

About 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylic acid

6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylic acid (PubChem CID 141166068) has the molecular formula C20H20ClF2N3O5S and a molecular weight of 487.91 g/mol. Its IUPAC name is 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylic acid
PubChem CID141166068
Molecular FormulaC20H20ClF2N3O5S
Molecular Weight487.91 g/mol
Exact Mass487.08
IUPAC Name6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylic acid
SMILESO=C(O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C(F)F
InChIInChI=1S/C20H20ClF2N3O5S/c21-15-10-14(20(28)29)16(17(22)23)24-18(15)26-8-6-13(7-9-26)19(27)25-32(30,31)11-12-4-2-1-3-5-12/h1-5,10,13,17H,6-9,11H2,(H,25,27)(H,28,29)
InChIKeyGFCLJKQGZKMDQX-UHFFFAOYSA-N
XLogP3.23
TPSA116.67 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.91
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid
CID 68847372
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-chloro-6-[4-[(4-chlorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylsulfanylpyridine-3-carboxylate
CID 25165035
6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(ethylsulfanylmethyl)pyridine-3-carboxylic acid
CID 69169498
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate
CID 86618307
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
6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylic acid
CID 69168279
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate
CID 68846450
N-benzylsulfonyl-1-[5-butanoyl-3-fluoro-6-[(2-oxopyrrolidin-1-yl)methyl]-2-pyridinyl]piperidine-4-carboxamide
CID 25204630
ethyl 5-cyano-2-(difluoromethyl)-6-[4-[(2-fluoro-5-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 24794913
ethyl 6-[3-[(2-chlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-5-cyano-2-(difluoromethyl)pyridine-3-carboxylate
CID 24794988
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 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylic acid (CID 141166068) is 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylic acid is O=C(O)c1cc(Cl)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccccc3)CC2)nc1C(F)F.
What is the InChIKey of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is GFCLJKQGZKMDQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClF2N3O5S/c21-15-10-14(20(28)29)16(17(22)23)24-18(15)26-8-6-13(7-9-26)19(27)25-32(30,31)11-12-4-2-1-3-5-12/h1-5,10,13,17H,6-9,11H2,(H,25,27)(H,28,29).
What are the key properties of 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylic acid?
6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 487.91 g/mol, XLogP of 3.23, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-chloro-2-(difluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 141166068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).