5-chloro-6-[methyl-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]amino]pyridine-3-carbonitrile

C18H20ClN5 — CID 128993168

About 5-chloro-6-[methyl-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]amino]pyridine-3-carbonitrile

5-chloro-6-[methyl-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]amino]pyridine-3-carbonitrile (PubChem CID 128993168) has the molecular formula C18H20ClN5 and a molecular weight of 341.85 g/mol. Its IUPAC name is 5-chloro-6-[methyl-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]amino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-chloro-6-[methyl-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]amino]pyridine-3-carbonitrile
• PubChem CID: 128993168
• Molecular Formula: C18H20ClN5
• Molecular Weight: 341.85 g/mol
• Exact Mass: 341.14
• IUPAC Name: 5-chloro-6-[methyl-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]amino]pyridine-3-carbonitrile
• SMILES: CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)c1ncc(C#N)cc1Cl
• InChI: InChI=1S/C18H20ClN5/c1-23-7-5-15(17(23)14-4-3-6-21-11-14)12-24(2)18-16(19)8-13(9-20)10-22-18/h3-4,6,8,10-11,15,17H,5,7,12H2,1-2H3/t15-,17-/m0/s1
• InChIKey: XGXLBFGLNAGBHK-RDJZCZTQSA-N
• XLogP: 3.13
• TPSA: 56.05 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	341.85
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-[methyl-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]amino]pyridine-3-carbonitrile?

The IUPAC name of 5-chloro-6-[methyl-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]amino]pyridine-3-carbonitrile (CID 128993168) is 5-chloro-6-[methyl-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]amino]pyridine-3-carbonitrile.

What is the SMILES notation for 5-chloro-6-[methyl-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]amino]pyridine-3-carbonitrile?

The canonical SMILES for 5-chloro-6-[methyl-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]amino]pyridine-3-carbonitrile is CN(C[C@@H]1CCN(C)[C@H]1c1cccnc1)c1ncc(C#N)cc1Cl.

What is the InChIKey of 5-chloro-6-[methyl-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]amino]pyridine-3-carbonitrile?

The InChIKey is XGXLBFGLNAGBHK-RDJZCZTQSA-N. The full InChI is InChI=1S/C18H20ClN5/c1-23-7-5-15(17(23)14-4-3-6-21-11-14)12-24(2)18-16(19)8-13(9-20)10-22-18/h3-4,6,8,10-11,15,17H,5,7,12H2,1-2H3/t15-,17-/m0/s1.

What are the key properties of 5-chloro-6-[methyl-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]amino]pyridine-3-carbonitrile?

5-chloro-6-[methyl-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]amino]pyridine-3-carbonitrile has a molecular weight of 341.85 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-6-[methyl-[[(2R,3S)-1-methyl-2-pyridin-3-ylpyrrolidin-3-yl]methyl]amino]pyridine-3-carbonitrile is sourced from PubChem (CID 128993168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).