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

C41H48ClN7O9S — CID 69299841

IUPAC1-(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
SMILESCc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)CC2)c(C#N)cc1C(=O)OC(C)C.Cc1nc(N2CCC(C(=O)O)CC2)c(C#N)cc1C(=O)OC(C)C
InChIInChI=1S/C24H27ClN4O5S.C17H21N3O4/c1-15(2)34-24(31)21-12-19(13-26)22(27-16(21)3)29-10-8-18(9-11-29)23(30)28-35(32,33)14-17-4-6-20(25)7-5-17;1-10(2)24-17(23)14-8-13(9-18)15(19-11(14)3)20-6-4-12(5-7-20)16(21)22/h4-7,12,15,18H,8-11,14H2,1-3H3,(H,28,30);8,10,12H,4-7H2,1-3H3,(H,21,22)
InChIKeyPLMCMBBYHBTQTD-UHFFFAOYSA-N
MW850.39 g/mol
LogP5.47
Rot. Bonds11

About 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

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 (PubChem CID 69299841) has the molecular formula C41H48ClN7O9S and a molecular weight of 850.39 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID69299841
Molecular FormulaC41H48ClN7O9S
Molecular Weight850.39 g/mol
Exact Mass849.29
IUPAC Name1-(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
SMILESCc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)CC2)c(C#N)cc1C(=O)OC(C)C.Cc1nc(N2CCC(C(=O)O)CC2)c(C#N)cc1C(=O)OC(C)C
InChIInChI=1S/C24H27ClN4O5S.C17H21N3O4/c1-15(2)34-24(31)21-12-19(13-26)22(27-16(21)3)29-10-8-18(9-11-29)23(30)28-35(32,33)14-17-4-6-20(25)7-5-17;1-10(2)24-17(23)14-8-13(9-18)15(19-11(14)3)20-6-4-12(5-7-20)16(21)22/h4-7,12,15,18H,8-11,14H2,1-3H3,(H,28,30);8,10,12H,4-7H2,1-3H3,(H,21,22)
InChIKeyPLMCMBBYHBTQTD-UHFFFAOYSA-N
XLogP5.47
TPSA232.98 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500850.39
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)methylsulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 69226457
propan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 69223012
propan-2-yl 5-cyano-2-methyl-6-[4-[(4-methylphenyl)sulfonylcarbamoyl]piperidin-1-yl]pyridine-3-carboxylate
CID 11684488
2,2,2-trifluoroethyl 5-cyano-6-[4-[(4-fluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-methylpyridine-3-carboxylate
CID 24968182
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
6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-2,5-dicyanopyridine-3-carboxylic acid
CID 68847372
ethyl 5-cyano-6-[3-[(3,5-dichlorophenyl)methylsulfonylcarbamoyl]azetidin-1-yl]-2-methylpyridine-3-carboxylate
CID 15983296
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2-fluoroethyl)pyridine-3-carboxylate
CID 68846450
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-(2,2-difluoroethoxy)pyridine-3-carboxylate
CID 86618307
1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 68918085
ethyl 6-[4-(benzylsulfonylcarbamoyl)piperidin-1-yl]-5-cyano-2-[(2-oxopiperidin-1-yl)methyl]pyridine-3-carboxylate
CID 25001817
propan-2-yl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
CID 25001202

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(Cl)cc3)CC2)c(C#N)cc1C(=O)OC(C)C.Cc1nc(N2CCC(C(=O)O)CC2)c(C#N)cc1C(=O)OC(C)C.
What is the InChIKey of 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?
The InChIKey is PLMCMBBYHBTQTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27ClN4O5S.C17H21N3O4/c1-15(2)34-24(31)21-12-19(13-26)22(27-16(21)3)29-10-8-18(9-11-29)23(30)28-35(32,33)14-17-4-6-20(25)7-5-17;1-10(2)24-17(23)14-8-13(9-18)15(19-11(14)3)20-6-4-12(5-7-20)16(21)22/h4-7,12,15,18H,8-11,14H2,1-3H3,(H,28,30);8,10,12H,4-7H2,1-3H3,(H,21,22).
What are the key properties of 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?
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 has a molecular weight of 850.39 g/mol, XLogP of 5.47, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69299841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).