2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile

C21H24N4O — CID 94813354

IUPAC2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile
SMILESCC[C@H](C(=O)N1CCC(Nc2ncccc2C#N)CC1)c1ccccc1
InChIInChI=1S/C21H24N4O/c1-2-19(16-7-4-3-5-8-16)21(26)25-13-10-18(11-14-25)24-20-17(15-22)9-6-12-23-20/h3-9,12,18-19H,2,10-11,13-14H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyQBSBWZCPPRKNDO-IBGZPJMESA-N
MW348.45 g/mol
LogP3.55
Rot. Bonds5

About 2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile

2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile (PubChem CID 94813354) has the molecular formula C21H24N4O and a molecular weight of 348.45 g/mol. Its IUPAC name is 2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile
PubChem CID94813354
Molecular FormulaC21H24N4O
Molecular Weight348.45 g/mol
Exact Mass348.20
IUPAC Name2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile
SMILESCC[C@H](C(=O)N1CCC(Nc2ncccc2C#N)CC1)c1ccccc1
InChIInChI=1S/C21H24N4O/c1-2-19(16-7-4-3-5-8-16)21(26)25-13-10-18(11-14-25)24-20-17(15-22)9-6-12-23-20/h3-9,12,18-19H,2,10-11,13-14H2,1H3,(H,23,24)/t19-/m0/s1
InChIKeyQBSBWZCPPRKNDO-IBGZPJMESA-N
XLogP3.55
TPSA69.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.45
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile?
The IUPAC name of 2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile (CID 94813354) is 2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile?
The canonical SMILES for 2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile is CC[C@H](C(=O)N1CCC(Nc2ncccc2C#N)CC1)c1ccccc1.
What is the InChIKey of 2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile?
The InChIKey is QBSBWZCPPRKNDO-IBGZPJMESA-N. The full InChI is InChI=1S/C21H24N4O/c1-2-19(16-7-4-3-5-8-16)21(26)25-13-10-18(11-14-25)24-20-17(15-22)9-6-12-23-20/h3-9,12,18-19H,2,10-11,13-14H2,1H3,(H,23,24)/t19-/m0/s1.
What are the key properties of 2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile?
2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile has a molecular weight of 348.45 g/mol, XLogP of 3.55, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-[(2S)-2-phenylbutanoyl]piperidin-4-yl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 94813354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).