5-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]pyridine-2-carbonitrile

C18H16F2N4O — CID 90654723

IUPAC5-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cn1
InChIInChI=1S/C18H16F2N4O/c19-12-1-4-17(20)16(5-12)15-6-18(25)24(10-11(15)7-21)14-3-2-13(8-22)23-9-14/h1-5,9,11,15H,6-7,10,21H2/t11-,15-/m0/s1
InChIKeyLQGNBFOSBXWJMN-NHYWBVRUSA-N
MW342.35 g/mol
LogP2.33
Rot. Bonds3

About 5-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]pyridine-2-carbonitrile

5-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]pyridine-2-carbonitrile (PubChem CID 90654723) has the molecular formula C18H16F2N4O and a molecular weight of 342.35 g/mol. Its IUPAC name is 5-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]pyridine-2-carbonitrile
PubChem CID90654723
Molecular FormulaC18H16F2N4O
Molecular Weight342.35 g/mol
Exact Mass342.13
IUPAC Name5-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cn1
InChIInChI=1S/C18H16F2N4O/c19-12-1-4-17(20)16(5-12)15-6-18(25)24(10-11(15)7-21)14-3-2-13(8-22)23-9-14/h1-5,9,11,15H,6-7,10,21H2/t11-,15-/m0/s1
InChIKeyLQGNBFOSBXWJMN-NHYWBVRUSA-N
XLogP2.33
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.35
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]pyridine-2-carbonitrile (CID 90654723) is 5-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]pyridine-2-carbonitrile is N#Cc1ccc(N2C[C@H](CN)[C@@H](c3cc(F)ccc3F)CC2=O)cn1.
What is the InChIKey of 5-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is LQGNBFOSBXWJMN-NHYWBVRUSA-N. The full InChI is InChI=1S/C18H16F2N4O/c19-12-1-4-17(20)16(5-12)15-6-18(25)24(10-11(15)7-21)14-3-2-13(8-22)23-9-14/h1-5,9,11,15H,6-7,10,21H2/t11-,15-/m0/s1.
What are the key properties of 5-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]pyridine-2-carbonitrile?
5-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 342.35 g/mol, XLogP of 2.33, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4S,5S)-5-(aminomethyl)-4-(2,5-difluorophenyl)-2-oxopiperidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 90654723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).