6-[[(1R,4S)-4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopent-2-en-1-yl]methylamino]pyridine-3-carbonitrile

C19H22N6O — CID 69483521

About 6-[[(1R,4S)-4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopent-2-en-1-yl]methylamino]pyridine-3-carbonitrile

6-[[(1R,4S)-4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopent-2-en-1-yl]methylamino]pyridine-3-carbonitrile (PubChem CID 69483521) has the molecular formula C19H22N6O and a molecular weight of 350.43 g/mol. Its IUPAC name is 6-[[(1R,4S)-4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopent-2-en-1-yl]methylamino]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 6-[[(1R,4S)-4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopent-2-en-1-yl]methylamino]pyridine-3-carbonitrile
• PubChem CID: 69483521
• Molecular Formula: C19H22N6O
• Molecular Weight: 350.43 g/mol
• Exact Mass: 350.19
• IUPAC Name: 6-[[(1R,4S)-4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopent-2-en-1-yl]methylamino]pyridine-3-carbonitrile
• SMILES: N#Cc1ccc(NC[C@H]2C=C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C2)nc1
• InChI: InChI=1S/C19H22N6O/c20-9-15-4-6-18(24-12-15)23-11-14-3-5-16(8-14)22-13-19(26)25-7-1-2-17(25)10-21/h3-6,12,14,16-17,22H,1-2,7-8,11,13H2,(H,23,24)/t14-,16+,17-/m0/s1
• InChIKey: LFDBTLXOQJDETB-UAGQMJEPSA-N
• XLogP: 1.41
• TPSA: 104.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.43
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R,4S)-4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopent-2-en-1-yl]methylamino]pyridine-3-carbonitrile?

The IUPAC name of 6-[[(1R,4S)-4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopent-2-en-1-yl]methylamino]pyridine-3-carbonitrile (CID 69483521) is 6-[[(1R,4S)-4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopent-2-en-1-yl]methylamino]pyridine-3-carbonitrile.

What is the SMILES notation for 6-[[(1R,4S)-4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopent-2-en-1-yl]methylamino]pyridine-3-carbonitrile?

The canonical SMILES for 6-[[(1R,4S)-4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopent-2-en-1-yl]methylamino]pyridine-3-carbonitrile is N#Cc1ccc(NC[C@H]2C=C[C@@H](NCC(=O)N3CCC[C@H]3C#N)C2)nc1.

What is the InChIKey of 6-[[(1R,4S)-4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopent-2-en-1-yl]methylamino]pyridine-3-carbonitrile?

The InChIKey is LFDBTLXOQJDETB-UAGQMJEPSA-N. The full InChI is InChI=1S/C19H22N6O/c20-9-15-4-6-18(24-12-15)23-11-14-3-5-16(8-14)22-13-19(26)25-7-1-2-17(25)10-21/h3-6,12,14,16-17,22H,1-2,7-8,11,13H2,(H,23,24)/t14-,16+,17-/m0/s1.

What are the key properties of 6-[[(1R,4S)-4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopent-2-en-1-yl]methylamino]pyridine-3-carbonitrile?

6-[[(1R,4S)-4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopent-2-en-1-yl]methylamino]pyridine-3-carbonitrile has a molecular weight of 350.43 g/mol, XLogP of 1.41, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R,4S)-4-[[2-[(2S)-2-cyanopyrrolidin-1-yl]-2-oxoethyl]amino]cyclopent-2-en-1-yl]methylamino]pyridine-3-carbonitrile is sourced from PubChem (CID 69483521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).