1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

C26H24ClFN6O2 — CID 22973142

About 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone

1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (PubChem CID 22973142) has the molecular formula C26H24ClFN6O2 and a molecular weight of 506.97 g/mol. Its IUPAC name is 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

Molecular Properties

• Compound Name: 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
• PubChem CID: 22973142
• Molecular Formula: C26H24ClFN6O2
• Molecular Weight: 506.97 g/mol
• Exact Mass: 506.16
• IUPAC Name: 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone
• SMILES: O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(Nc3ccc(F)cc3)n2)CC1
• InChI: InChI=1S/C26H24ClFN6O2/c27-18-3-1-16(2-4-18)24-23(25(33-32-24)17-10-13-34(14-11-17)22(36)15-35)21-9-12-29-26(31-21)30-20-7-5-19(28)6-8-20/h1-9,12,17,35H,10-11,13-15H2,(H,32,33)(H,29,30,31)
• InChIKey: MTKOEJIMWWBSCR-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 107.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.97
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The IUPAC name of 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone (CID 22973142) is 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone.

What is the SMILES notation for 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The canonical SMILES for 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCC(c2[nH]nc(-c3ccc(Cl)cc3)c2-c2ccnc(Nc3ccc(F)cc3)n2)CC1.

What is the InChIKey of 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

The InChIKey is MTKOEJIMWWBSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClFN6O2/c27-18-3-1-16(2-4-18)24-23(25(33-32-24)17-10-13-34(14-11-17)22(36)15-35)21-9-12-29-26(31-21)30-20-7-5-19(28)6-8-20/h1-9,12,17,35H,10-11,13-15H2,(H,32,33)(H,29,30,31).

What are the key properties of 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone?

1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone has a molecular weight of 506.97 g/mol, XLogP of 4.77, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(4-chlorophenyl)-4-[2-(4-fluoroanilino)pyrimidin-4-yl]-1H-pyrazol-5-yl]piperidin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 22973142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).