2-cyano-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyridine-4-carboxamide

C18H22N6O — CID 128984602

About 2-cyano-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyridine-4-carboxamide

2-cyano-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyridine-4-carboxamide (PubChem CID 128984602) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is 2-cyano-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-cyano-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyridine-4-carboxamide
• PubChem CID: 128984602
• Molecular Formula: C18H22N6O
• Molecular Weight: 338.42 g/mol
• Exact Mass: 338.19
• IUPAC Name: 2-cyano-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyridine-4-carboxamide
• SMILES: CN1CCC[C@@H](CNC(=O)c2ccnc(C#N)c2)[C@@H]1c1ccnn1C
• InChI: InChI=1S/C18H22N6O/c1-23-9-3-4-14(17(23)16-6-8-22-24(16)2)12-21-18(25)13-5-7-20-15(10-13)11-19/h5-8,10,14,17H,3-4,9,12H2,1-2H3,(H,21,25)/t14-,17+/m0/s1
• InChIKey: HWEBXUJGAVGMLR-WMLDXEAASA-N
• XLogP: 1.50
• TPSA: 86.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.42
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyridine-4-carboxamide?

The IUPAC name of 2-cyano-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyridine-4-carboxamide (CID 128984602) is 2-cyano-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-cyano-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyridine-4-carboxamide?

The canonical SMILES for 2-cyano-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyridine-4-carboxamide is CN1CCC[C@@H](CNC(=O)c2ccnc(C#N)c2)[C@@H]1c1ccnn1C.

What is the InChIKey of 2-cyano-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyridine-4-carboxamide?

The InChIKey is HWEBXUJGAVGMLR-WMLDXEAASA-N. The full InChI is InChI=1S/C18H22N6O/c1-23-9-3-4-14(17(23)16-6-8-22-24(16)2)12-21-18(25)13-5-7-20-15(10-13)11-19/h5-8,10,14,17H,3-4,9,12H2,1-2H3,(H,21,25)/t14-,17+/m0/s1.

What are the key properties of 2-cyano-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyridine-4-carboxamide?

2-cyano-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyridine-4-carboxamide has a molecular weight of 338.42 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyano-N-[[(2R,3S)-1-methyl-2-(2-methylpyrazol-3-yl)piperidin-3-yl]methyl]pyridine-4-carboxamide is sourced from PubChem (CID 128984602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).