4-cyano-N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide

C18H21N5O — CID 128996545

About 4-cyano-N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide

4-cyano-N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 128996545) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 4-cyano-N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-cyano-N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 128996545
• Molecular Formula: C18H21N5O
• Molecular Weight: 323.40 g/mol
• Exact Mass: 323.17
• IUPAC Name: 4-cyano-N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
• SMILES: CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)C(=O)c1cc(C#N)c[nH]1
• InChI: InChI=1S/C18H21N5O/c1-22-7-5-15(17(22)14-4-3-6-20-11-14)12-23(2)18(24)16-8-13(9-19)10-21-16/h3-4,6,8,10-11,15,17,21H,5,7,12H2,1-2H3/t15-,17-/m0/s1
• InChIKey: AELPWUKICKGTEK-RDJZCZTQSA-N
• XLogP: 2.05
• TPSA: 76.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	323.40
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?

The IUPAC name of 4-cyano-N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide (CID 128996545) is 4-cyano-N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide.

What is the SMILES notation for 4-cyano-N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4-cyano-N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide is CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)C(=O)c1cc(C#N)c[nH]1.

What is the InChIKey of 4-cyano-N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?

The InChIKey is AELPWUKICKGTEK-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H21N5O/c1-22-7-5-15(17(22)14-4-3-6-20-11-14)12-23(2)18(24)16-8-13(9-19)10-21-16/h3-4,6,8,10-11,15,17,21H,5,7,12H2,1-2H3/t15-,17-/m0/s1.

What are the key properties of 4-cyano-N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?

4-cyano-N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 323.40 g/mol, XLogP of 2.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-methyl-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 128996545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).