3-[(2-chloroacetyl)amino]-N-[3-[(2R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]propan-2-yl]phenyl]benzamide

C29H27ClN4O4 — CID 158405433

About 3-[(2-chloroacetyl)amino]-N-[3-[(2R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]propan-2-yl]phenyl]benzamide

3-[(2-chloroacetyl)amino]-N-[3-[(2R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]propan-2-yl]phenyl]benzamide (PubChem CID 158405433) has the molecular formula C29H27ClN4O4 and a molecular weight of 531.01 g/mol. Its IUPAC name is 3-[(2-chloroacetyl)amino]-N-[3-[(2R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]propan-2-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[(2-chloroacetyl)amino]-N-[3-[(2R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]propan-2-yl]phenyl]benzamide
• PubChem CID: 158405433
• Molecular Formula: C29H27ClN4O4
• Molecular Weight: 531.01 g/mol
• Exact Mass: 530.17
• IUPAC Name: 3-[(2-chloroacetyl)amino]-N-[3-[(2R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]propan-2-yl]phenyl]benzamide
• SMILES: COc1cc(-c2cncc(C[C@@H](C)c3cccc(NC(=O)c4cccc(NC(=O)CCl)c4)c3)n2)ccc1O
• InChI: InChI=1S/C29H27ClN4O4/c1-18(11-24-16-31-17-25(32-24)20-9-10-26(35)27(14-20)38-2)19-5-3-8-23(12-19)34-29(37)21-6-4-7-22(13-21)33-28(36)15-30/h3-10,12-14,16-18,35H,11,15H2,1-2H3,(H,33,36)(H,34,37)/t18-/m1/s1
• InChIKey: XFMPQYYJBOBFEO-GOSISDBHSA-N
• XLogP: 5.63
• TPSA: 113.44 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.01
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloroacetyl)amino]-N-[3-[(2R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]propan-2-yl]phenyl]benzamide?

The IUPAC name of 3-[(2-chloroacetyl)amino]-N-[3-[(2R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]propan-2-yl]phenyl]benzamide (CID 158405433) is 3-[(2-chloroacetyl)amino]-N-[3-[(2R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]propan-2-yl]phenyl]benzamide.

What is the SMILES notation for 3-[(2-chloroacetyl)amino]-N-[3-[(2R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]propan-2-yl]phenyl]benzamide?

The canonical SMILES for 3-[(2-chloroacetyl)amino]-N-[3-[(2R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]propan-2-yl]phenyl]benzamide is COc1cc(-c2cncc(C[C@@H](C)c3cccc(NC(=O)c4cccc(NC(=O)CCl)c4)c3)n2)ccc1O.

What is the InChIKey of 3-[(2-chloroacetyl)amino]-N-[3-[(2R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]propan-2-yl]phenyl]benzamide?

The InChIKey is XFMPQYYJBOBFEO-GOSISDBHSA-N. The full InChI is InChI=1S/C29H27ClN4O4/c1-18(11-24-16-31-17-25(32-24)20-9-10-26(35)27(14-20)38-2)19-5-3-8-23(12-19)34-29(37)21-6-4-7-22(13-21)33-28(36)15-30/h3-10,12-14,16-18,35H,11,15H2,1-2H3,(H,33,36)(H,34,37)/t18-/m1/s1.

What are the key properties of 3-[(2-chloroacetyl)amino]-N-[3-[(2R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]propan-2-yl]phenyl]benzamide?

3-[(2-chloroacetyl)amino]-N-[3-[(2R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]propan-2-yl]phenyl]benzamide has a molecular weight of 531.01 g/mol, XLogP of 5.63, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2-chloroacetyl)amino]-N-[3-[(2R)-1-[6-(4-hydroxy-3-methoxyphenyl)pyrazin-2-yl]propan-2-yl]phenyl]benzamide is sourced from PubChem (CID 158405433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).