N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide

C25H34BFN4O5 — CID 174051539

About N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide

N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide (PubChem CID 174051539) has the molecular formula C25H34BFN4O5 and a molecular weight of 500.38 g/mol. Its IUPAC name is N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide
• PubChem CID: 174051539
• Molecular Formula: C25H34BFN4O5
• Molecular Weight: 500.38 g/mol
• Exact Mass: 500.26
• IUPAC Name: N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide
• SMILES: COCC(NC(=O)c1cnccn1)C(=O)NC(CCCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1
• InChI: InChI=1S/C25H34BFN4O5/c1-24(2)25(3,4)36-26(35-24)21(8-6-7-17-9-11-18(27)12-10-17)31-23(33)20(16-34-5)30-22(32)19-15-28-13-14-29-19/h9-15,20-21H,6-8,16H2,1-5H3,(H,30,32)(H,31,33)
• InChIKey: XCYIBHHBQBINRH-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 111.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.38
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide?

The IUPAC name of N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide (CID 174051539) is N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide.

What is the SMILES notation for N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide?

The canonical SMILES for N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide is COCC(NC(=O)c1cnccn1)C(=O)NC(CCCc1ccc(F)cc1)B1OC(C)(C)C(C)(C)O1.

What is the InChIKey of N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide?

The InChIKey is XCYIBHHBQBINRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34BFN4O5/c1-24(2)25(3,4)36-26(35-24)21(8-6-7-17-9-11-18(27)12-10-17)31-23(33)20(16-34-5)30-22(32)19-15-28-13-14-29-19/h9-15,20-21H,6-8,16H2,1-5H3,(H,30,32)(H,31,33).

What are the key properties of N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide?

N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide has a molecular weight of 500.38 g/mol, XLogP of 2.50, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[4-(4-fluorophenyl)-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)butyl]amino]-3-methoxy-1-oxopropan-2-yl]pyrazine-2-carboxamide is sourced from PubChem (CID 174051539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).