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

C17H19N5O — CID 128990717

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

4-cyano-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide (PubChem CID 128990717) has the molecular formula C17H19N5O and a molecular weight of 309.37 g/mol. Its IUPAC name is 4-cyano-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-cyano-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
• PubChem CID: 128990717
• Molecular Formula: C17H19N5O
• Molecular Weight: 309.37 g/mol
• Exact Mass: 309.16
• IUPAC Name: 4-cyano-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide
• SMILES: CN1CC[C@@H](CNC(=O)c2cc(C#N)c[nH]2)[C@@H]1c1cccnc1
• InChI: InChI=1S/C17H19N5O/c1-22-6-4-14(16(22)13-3-2-5-19-10-13)11-21-17(23)15-7-12(8-18)9-20-15/h2-3,5,7,9-10,14,16,20H,4,6,11H2,1H3,(H,21,23)/t14-,16-/m0/s1
• InChIKey: VDQIWPULCCNGPS-HOCLYGCPSA-N
• XLogP: 1.70
• TPSA: 84.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	309.37
LogP ≤ 5	1.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-cyano-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide (CID 128990717) is 4-cyano-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-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide?

The canonical SMILES for 4-cyano-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide is CN1CC[C@@H](CNC(=O)c2cc(C#N)c[nH]2)[C@@H]1c1cccnc1.

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

The InChIKey is VDQIWPULCCNGPS-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H19N5O/c1-22-6-4-14(16(22)13-3-2-5-19-10-13)11-21-17(23)15-7-12(8-18)9-20-15/h2-3,5,7,9-10,14,16,20H,4,6,11H2,1H3,(H,21,23)/t14-,16-/m0/s1.

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

4-cyano-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide has a molecular weight of 309.37 g/mol, XLogP of 1.70, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 128990717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).