2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide

C25H27FN6O2 — CID 175952583

About 2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide

2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide (PubChem CID 175952583) has the molecular formula C25H27FN6O2 and a molecular weight of 462.53 g/mol. Its IUPAC name is 2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide
• PubChem CID: 175952583
• Molecular Formula: C25H27FN6O2
• Molecular Weight: 462.53 g/mol
• Exact Mass: 462.22
• IUPAC Name: 2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide
• SMILES: CN(C)C/C=C/C(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2[C@H](CC(N)=O)C1
• InChI: InChI=1S/C25H27FN6O2/c1-30(2)13-3-4-23(34)31-15-20(14-22(27)33)32-21(16-31)24(17-9-11-28-12-10-17)25(29-32)18-5-7-19(26)8-6-18/h3-12,20H,13-16H2,1-2H3,(H2,27,33)/b4-3+/t20-/m1/s1
• InChIKey: OGZPVMLLDCCIDD-WUUFJKRQSA-N
• XLogP: 2.63
• TPSA: 97.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide?

The IUPAC name of 2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide (CID 175952583) is 2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide.

What is the SMILES notation for 2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide?

The canonical SMILES for 2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide is CN(C)C/C=C/C(=O)N1Cc2c(-c3ccncc3)c(-c3ccc(F)cc3)nn2[C@H](CC(N)=O)C1.

What is the InChIKey of 2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide?

The InChIKey is OGZPVMLLDCCIDD-WUUFJKRQSA-N. The full InChI is InChI=1S/C25H27FN6O2/c1-30(2)13-3-4-23(34)31-15-20(14-22(27)33)32-21(16-31)24(17-9-11-28-12-10-17)25(29-32)18-5-7-19(26)8-6-18/h3-12,20H,13-16H2,1-2H3,(H2,27,33)/b4-3+/t20-/m1/s1.

What are the key properties of 2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide?

2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide has a molecular weight of 462.53 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(7R)-5-[(E)-4-(dimethylamino)but-2-enoyl]-2-(4-fluorophenyl)-3-pyridin-4-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-7-yl]acetamide is sourced from PubChem (CID 175952583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).