2,6-difluoro-N-(2-hydroxyethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide

C28H36F2N6O3 — CID 141487762

About 2,6-difluoro-N-(2-hydroxyethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide

2,6-difluoro-N-(2-hydroxyethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (PubChem CID 141487762) has the molecular formula C28H36F2N6O3 and a molecular weight of 542.63 g/mol. Its IUPAC name is 2,6-difluoro-N-(2-hydroxyethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

Molecular Properties

• Compound Name: 2,6-difluoro-N-(2-hydroxyethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
• PubChem CID: 141487762
• Molecular Formula: C28H36F2N6O3
• Molecular Weight: 542.63 g/mol
• Exact Mass: 542.28
• IUPAC Name: 2,6-difluoro-N-(2-hydroxyethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
• SMILES: CC(C)Cc1cc(-c2cnc(N3CCC(CCCOc4cc(F)c(C(=O)NCCO)c(F)c4)CC3)nc2)n[nH]1
• InChI: InChI=1S/C28H36F2N6O3/c1-18(2)12-21-13-25(35-34-21)20-16-32-28(33-17-20)36-8-5-19(6-9-36)4-3-11-39-22-14-23(29)26(24(30)15-22)27(38)31-7-10-37/h13-19,37H,3-12H2,1-2H3,(H,31,38)(H,34,35)
• InChIKey: QFWGRBDYGOJHTP-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 116.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.63
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-(2-hydroxyethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The IUPAC name of 2,6-difluoro-N-(2-hydroxyethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (CID 141487762) is 2,6-difluoro-N-(2-hydroxyethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

What is the SMILES notation for 2,6-difluoro-N-(2-hydroxyethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The canonical SMILES for 2,6-difluoro-N-(2-hydroxyethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is CC(C)Cc1cc(-c2cnc(N3CCC(CCCOc4cc(F)c(C(=O)NCCO)c(F)c4)CC3)nc2)n[nH]1.

What is the InChIKey of 2,6-difluoro-N-(2-hydroxyethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

The InChIKey is QFWGRBDYGOJHTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36F2N6O3/c1-18(2)12-21-13-25(35-34-21)20-16-32-28(33-17-20)36-8-5-19(6-9-36)4-3-11-39-22-14-23(29)26(24(30)15-22)27(38)31-7-10-37/h13-19,37H,3-12H2,1-2H3,(H,31,38)(H,34,35).

What are the key properties of 2,6-difluoro-N-(2-hydroxyethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide?

2,6-difluoro-N-(2-hydroxyethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide has a molecular weight of 542.63 g/mol, XLogP of 4.14, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,6-difluoro-N-(2-hydroxyethyl)-4-[3-[1-[5-[5-(2-methylpropyl)-1H-pyrazol-3-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is sourced from PubChem (CID 141487762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).