N-[4-(4-acetamidopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide

C34H32F3N7O3 — CID 146555647

About N-[4-(4-acetamidopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide

N-[4-(4-acetamidopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (PubChem CID 146555647) has the molecular formula C34H32F3N7O3 and a molecular weight of 643.67 g/mol. Its IUPAC name is N-[4-(4-acetamidopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.

Molecular Properties

• Compound Name: N-[4-(4-acetamidopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
• PubChem CID: 146555647
• Molecular Formula: C34H32F3N7O3
• Molecular Weight: 643.67 g/mol
• Exact Mass: 643.25
• IUPAC Name: N-[4-(4-acetamidopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide
• SMILES: CC(=O)NC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5ccn(C)c45)c3)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C34H32F3N7O3/c1-20-6-7-22(17-29(20)47-33-30-27(12-14-43(30)3)41-31(42-33)23-5-4-13-38-19-23)32(46)40-25-8-9-28(26(18-25)34(35,36)37)44-15-10-24(11-16-44)39-21(2)45/h4-9,12-14,17-19,24H,10-11,15-16H2,1-3H3,(H,39,45)(H,40,46)
• InChIKey: NXBWUBHGRFOTIH-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.67
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetamidopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?

The IUPAC name of N-[4-(4-acetamidopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide (CID 146555647) is N-[4-(4-acetamidopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide.

What is the SMILES notation for N-[4-(4-acetamidopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?

The canonical SMILES for N-[4-(4-acetamidopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide is CC(=O)NC1CCN(c2ccc(NC(=O)c3ccc(C)c(Oc4nc(-c5cccnc5)nc5ccn(C)c45)c3)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[4-(4-acetamidopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?

The InChIKey is NXBWUBHGRFOTIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F3N7O3/c1-20-6-7-22(17-29(20)47-33-30-27(12-14-43(30)3)41-31(42-33)23-5-4-13-38-19-23)32(46)40-25-8-9-28(26(18-25)34(35,36)37)44-15-10-24(11-16-44)39-21(2)45/h4-9,12-14,17-19,24H,10-11,15-16H2,1-3H3,(H,39,45)(H,40,46).

What are the key properties of N-[4-(4-acetamidopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide?

N-[4-(4-acetamidopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide has a molecular weight of 643.67 g/mol, XLogP of 6.51, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-acetamidopiperidin-1-yl)-3-(trifluoromethyl)phenyl]-4-methyl-3-(5-methyl-2-pyridin-3-ylpyrrolo[3,2-d]pyrimidin-4-yl)oxybenzamide is sourced from PubChem (CID 146555647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).