1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C24H28ClFN6O3 — CID 10074792

About 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 10074792) has the molecular formula C24H28ClFN6O3 and a molecular weight of 502.98 g/mol. Its IUPAC name is 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
• PubChem CID: 10074792
• Molecular Formula: C24H28ClFN6O3
• Molecular Weight: 502.98 g/mol
• Exact Mass: 502.19
• IUPAC Name: 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
• SMILES: CN(C)CCOc1nccc(-c2c(-c3ccc(Cl)cc3F)n[nH]c2C2CCN(C(=O)CO)CC2)n1
• InChI: InChI=1S/C24H28ClFN6O3/c1-31(2)11-12-35-24-27-8-5-19(28-24)21-22(15-6-9-32(10-7-15)20(34)14-33)29-30-23(21)17-4-3-16(25)13-18(17)26/h3-5,8,13,15,33H,6-7,9-12,14H2,1-2H3,(H,29,30)
• InChIKey: HNJMUIUOGIHRDD-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 107.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.98
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 10074792) is 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is CN(C)CCOc1nccc(-c2c(-c3ccc(Cl)cc3F)n[nH]c2C2CCN(C(=O)CO)CC2)n1.

What is the InChIKey of 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The InChIKey is HNJMUIUOGIHRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClFN6O3/c1-31(2)11-12-35-24-27-8-5-19(28-24)21-22(15-6-9-32(10-7-15)20(34)14-33)29-30-23(21)17-4-3-16(25)13-18(17)26/h3-5,8,13,15,33H,6-7,9-12,14H2,1-2H3,(H,29,30).

What are the key properties of 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 502.98 g/mol, XLogP of 2.96, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(4-chloro-2-fluorophenyl)-4-[2-[2-(dimethylamino)ethoxy]pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 10074792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).