3-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide

C25H27F2N5O2 — CID 154966291

IUPAC3-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
SMILESN#C[C@]1(N2CCCCC2)CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1Cc1ccccc1
InChIInChI=1S/C25H27F2N5O2/c26-24(27)16-25(17-28,31-11-5-2-6-12-31)32(18-24)22(33)15-30-23(34)21-9-10-29-14-20(21)13-19-7-3-1-4-8-19/h1,3-4,7-10,14H,2,5-6,11-13,15-16,18H2,(H,30,34)/t25-/m0/s1
InChIKeyWKRBDOZNFJRTBO-VWLOTQADSA-N
MW467.52 g/mol
LogP2.98
Rot. Bonds6

About 3-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide

3-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide (PubChem CID 154966291) has the molecular formula C25H27F2N5O2 and a molecular weight of 467.52 g/mol. Its IUPAC name is 3-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide.

Molecular Properties

Compound Name3-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
PubChem CID154966291
Molecular FormulaC25H27F2N5O2
Molecular Weight467.52 g/mol
Exact Mass467.21
IUPAC Name3-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide
SMILESN#C[C@]1(N2CCCCC2)CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1Cc1ccccc1
InChIInChI=1S/C25H27F2N5O2/c26-24(27)16-25(17-28,31-11-5-2-6-12-31)32(18-24)22(33)15-30-23(34)21-9-10-29-14-20(21)13-19-7-3-1-4-8-19/h1,3-4,7-10,14H,2,5-6,11-13,15-16,18H2,(H,30,34)/t25-/m0/s1
InChIKeyWKRBDOZNFJRTBO-VWLOTQADSA-N
XLogP2.98
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?
The IUPAC name of 3-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide (CID 154966291) is 3-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide.
What is the SMILES notation for 3-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?
The canonical SMILES for 3-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide is N#C[C@]1(N2CCCCC2)CC(F)(F)CN1C(=O)CNC(=O)c1ccncc1Cc1ccccc1.
What is the InChIKey of 3-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?
The InChIKey is WKRBDOZNFJRTBO-VWLOTQADSA-N. The full InChI is InChI=1S/C25H27F2N5O2/c26-24(27)16-25(17-28,31-11-5-2-6-12-31)32(18-24)22(33)15-30-23(34)21-9-10-29-14-20(21)13-19-7-3-1-4-8-19/h1,3-4,7-10,14H,2,5-6,11-13,15-16,18H2,(H,30,34)/t25-/m0/s1.
What are the key properties of 3-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide?
3-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide has a molecular weight of 467.52 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-N-[2-[(2S)-2-cyano-4,4-difluoro-2-piperidin-1-ylpyrrolidin-1-yl]-2-oxoethyl]pyridine-4-carboxamide is sourced from PubChem (CID 154966291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).