5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C23H26ClN5O3 — CID 89288229

About 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 89288229) has the molecular formula C23H26ClN5O3 and a molecular weight of 455.95 g/mol. Its IUPAC name is 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 89288229
• Molecular Formula: C23H26ClN5O3
• Molecular Weight: 455.95 g/mol
• Exact Mass: 455.17
• IUPAC Name: 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
• SMILES: COCCC(=O)N1CCN(c2nc(C3CC3)c(Oc3ccnc(Cl)c3)cc2C#N)C[C@H]1C
• InChI: InChI=1S/C23H26ClN5O3/c1-15-14-28(8-9-29(15)21(30)6-10-31-2)23-17(13-25)11-19(22(27-23)16-3-4-16)32-18-5-7-26-20(24)12-18/h5,7,11-12,15-16H,3-4,6,8-10,14H2,1-2H3/t15-/m1/s1
• InChIKey: MXULQKZLDWBZEF-OAHLLOKOSA-N
• XLogP: 3.74
• TPSA: 91.58 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.95
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 89288229) is 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is COCCC(=O)N1CCN(c2nc(C3CC3)c(Oc3ccnc(Cl)c3)cc2C#N)C[C@H]1C.

What is the InChIKey of 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?

The InChIKey is MXULQKZLDWBZEF-OAHLLOKOSA-N. The full InChI is InChI=1S/C23H26ClN5O3/c1-15-14-28(8-9-29(15)21(30)6-10-31-2)23-17(13-25)11-19(22(27-23)16-3-4-16)32-18-5-7-26-20(24)12-18/h5,7,11-12,15-16H,3-4,6,8-10,14H2,1-2H3/t15-/m1/s1.

What are the key properties of 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?

5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 455.95 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-chloro-4-pyridinyl)oxy]-6-cyclopropyl-2-[(3R)-4-(3-methoxypropanoyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 89288229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).