5-[4-[[2-[(2S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carbonitrile

C21H24N6O — CID 154302312

About 5-[4-[[2-[(2S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carbonitrile

5-[4-[[2-[(2S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carbonitrile (PubChem CID 154302312) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 5-[4-[[2-[(2S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[4-[[2-[(2S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 154302312
• Molecular Formula: C21H24N6O
• Molecular Weight: 376.46 g/mol
• Exact Mass: 376.20
• IUPAC Name: 5-[4-[[2-[(2S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carbonitrile
• SMILES: C#CC1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2cncc(C#N)c2)CC1
• InChI: InChI=1S/C21H24N6O/c1-3-17-4-5-18(12-23)27(17)20(28)15-25-21(2)6-8-26(9-7-21)19-10-16(11-22)13-24-14-19/h1,10,13-14,17-18,25H,4-9,15H2,2H3/t17?,18-/m0/s1
• InChIKey: NIOATAOKNBTQHP-ZVAWYAOSSA-N
• XLogP: 1.42
• TPSA: 96.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	376.46
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-[(2S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[4-[[2-[(2S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carbonitrile (CID 154302312) is 5-[4-[[2-[(2S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[4-[[2-[(2S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[4-[[2-[(2S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carbonitrile is C#CC1CC[C@@H](C#N)N1C(=O)CNC1(C)CCN(c2cncc(C#N)c2)CC1.

What is the InChIKey of 5-[4-[[2-[(2S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carbonitrile?

The InChIKey is NIOATAOKNBTQHP-ZVAWYAOSSA-N. The full InChI is InChI=1S/C21H24N6O/c1-3-17-4-5-18(12-23)27(17)20(28)15-25-21(2)6-8-26(9-7-21)19-10-16(11-22)13-24-14-19/h1,10,13-14,17-18,25H,4-9,15H2,2H3/t17?,18-/m0/s1.

What are the key properties of 5-[4-[[2-[(2S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carbonitrile?

5-[4-[[2-[(2S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 376.46 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[2-[(2S)-2-cyano-5-ethynylpyrrolidin-1-yl]-2-oxoethyl]amino]-4-methylpiperidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 154302312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).