propan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate

C23H32N4O5S — CID 69223012

IUPACpropan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCc1nc(N2CCC(C(=O)NS(=O)(=O)CC3CCCC3)CC2)c(C#N)cc1C(=O)OC(C)C
InChIInChI=1S/C23H32N4O5S/c1-15(2)32-23(29)20-12-19(13-24)21(25-16(20)3)27-10-8-18(9-11-27)22(28)26-33(30,31)14-17-6-4-5-7-17/h12,15,17-18H,4-11,14H2,1-3H3,(H,26,28)
InChIKeySKWVJQFNJFJPEY-UHFFFAOYSA-N
MW476.60 g/mol
LogP2.68
Rot. Bonds7

About propan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate

propan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate (PubChem CID 69223012) has the molecular formula C23H32N4O5S and a molecular weight of 476.60 g/mol. Its IUPAC name is propan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
PubChem CID69223012
Molecular FormulaC23H32N4O5S
Molecular Weight476.60 g/mol
Exact Mass476.21
IUPAC Namepropan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate
SMILESCc1nc(N2CCC(C(=O)NS(=O)(=O)CC3CCCC3)CC2)c(C#N)cc1C(=O)OC(C)C
InChIInChI=1S/C23H32N4O5S/c1-15(2)32-23(29)20-12-19(13-24)21(25-16(20)3)27-10-8-18(9-11-27)22(28)26-33(30,31)14-17-6-4-5-7-17/h12,15,17-18H,4-11,14H2,1-3H3,(H,26,28)
InChIKeySKWVJQFNJFJPEY-UHFFFAOYSA-N
XLogP2.68
TPSA129.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.60
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate?
The IUPAC name of propan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate (CID 69223012) is propan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate is Cc1nc(N2CCC(C(=O)NS(=O)(=O)CC3CCCC3)CC2)c(C#N)cc1C(=O)OC(C)C.
What is the InChIKey of propan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate?
The InChIKey is SKWVJQFNJFJPEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N4O5S/c1-15(2)32-23(29)20-12-19(13-24)21(25-16(20)3)27-10-8-18(9-11-27)22(28)26-33(30,31)14-17-6-4-5-7-17/h12,15,17-18H,4-11,14H2,1-3H3,(H,26,28).
What are the key properties of propan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate?
propan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 2.68, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-cyano-6-[4-(cyclopentylmethylsulfonylcarbamoyl)piperidin-1-yl]-2-methylpyridine-3-carboxylate is sourced from PubChem (CID 69223012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).