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

C28H35F2N7O3 — CID 142753299

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

N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (PubChem CID 142753299) has the molecular formula C28H35F2N7O3 and a molecular weight of 555.63 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

Molecular Properties

• Compound Name: N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
• PubChem CID: 142753299
• Molecular Formula: C28H35F2N7O3
• Molecular Weight: 555.63 g/mol
• Exact Mass: 555.28
• IUPAC Name: N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide
• SMILES: CC(C)Cn1cc(-c2cnc(N3CCC(CCCOc4cc(F)c(C(=O)NCC(N)=O)c(F)c4)CC3)nc2)cn1
• InChI: InChI=1S/C28H35F2N7O3/c1-18(2)16-37-17-21(14-35-37)20-12-33-28(34-13-20)36-7-5-19(6-8-36)4-3-9-40-22-10-23(29)26(24(30)11-22)27(39)32-15-25(31)38/h10-14,17-19H,3-9,15-16H2,1-2H3,(H2,31,38)(H,32,39)
• InChIKey: UFLDIKYLSYRYGP-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 128.26 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.63
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide (CID 142753299) is N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide.

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

The canonical SMILES for N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is CC(C)Cn1cc(-c2cnc(N3CCC(CCCOc4cc(F)c(C(=O)NCC(N)=O)c(F)c4)CC3)nc2)cn1.

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

The InChIKey is UFLDIKYLSYRYGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35F2N7O3/c1-18(2)16-37-17-21(14-35-37)20-12-33-28(34-13-20)36-7-5-19(6-8-36)4-3-9-40-22-10-23(29)26(24(30)11-22)27(39)32-15-25(31)38/h10-14,17-19H,3-9,15-16H2,1-2H3,(H2,31,38)(H,32,39).

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

N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide has a molecular weight of 555.63 g/mol, XLogP of 3.57, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-amino-2-oxoethyl)-2,6-difluoro-4-[3-[1-[5-[1-(2-methylpropyl)pyrazol-4-yl]pyrimidin-2-yl]piperidin-4-yl]propoxy]benzamide is sourced from PubChem (CID 142753299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).