propan-2-yl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate

C28H31F2N5O6S — CID 25001202

IUPACpropan-2-yl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C28H31F2N5O6S/c1-17(2)41-28(38)22-12-20(14-31)26(32-24(22)15-35-9-3-4-25(35)36)34-10-7-18(8-11-34)27(37)33-42(39,40)16-19-5-6-21(29)13-23(19)30/h5-6,12-13,17-18H,3-4,7-11,15-16H2,1-2H3,(H,33,37)
InChIKeyHBKFDWCZKSLBAD-UHFFFAOYSA-N
MW603.65 g/mol
LogP2.78
Rot. Bonds9

About propan-2-yl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate

propan-2-yl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate (PubChem CID 25001202) has the molecular formula C28H31F2N5O6S and a molecular weight of 603.65 g/mol. Its IUPAC name is propan-2-yl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
PubChem CID25001202
Molecular FormulaC28H31F2N5O6S
Molecular Weight603.65 g/mol
Exact Mass603.20
IUPAC Namepropan-2-yl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate
SMILESCC(C)OC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1CN1CCCC1=O
InChIInChI=1S/C28H31F2N5O6S/c1-17(2)41-28(38)22-12-20(14-31)26(32-24(22)15-35-9-3-4-25(35)36)34-10-7-18(8-11-34)27(37)33-42(39,40)16-19-5-6-21(29)13-23(19)30/h5-6,12-13,17-18H,3-4,7-11,15-16H2,1-2H3,(H,33,37)
InChIKeyHBKFDWCZKSLBAD-UHFFFAOYSA-N
XLogP2.78
TPSA149.77 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.65
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The IUPAC name of 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) is propan-2-yl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate.
What is the SMILES notation for propan-2-yl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The canonical SMILES for propan-2-yl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate is CC(C)OC(=O)c1cc(C#N)c(N2CCC(C(=O)NS(=O)(=O)Cc3ccc(F)cc3F)CC2)nc1CN1CCCC1=O.
What is the InChIKey of propan-2-yl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
The InChIKey is HBKFDWCZKSLBAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F2N5O6S/c1-17(2)41-28(38)22-12-20(14-31)26(32-24(22)15-35-9-3-4-25(35)36)34-10-7-18(8-11-34)27(37)33-42(39,40)16-19-5-6-21(29)13-23(19)30/h5-6,12-13,17-18H,3-4,7-11,15-16H2,1-2H3,(H,33,37).
What are the key properties of propan-2-yl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate?
propan-2-yl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate has a molecular weight of 603.65 g/mol, XLogP of 2.78, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 5-cyano-6-[4-[(2,4-difluorophenyl)methylsulfonylcarbamoyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylate is sourced from PubChem (CID 25001202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).