4-tert-butyl-N-[6-fluoro-2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide

C29H32FN7O3 — CID 58540320

About 4-tert-butyl-N-[6-fluoro-2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide

4-tert-butyl-N-[6-fluoro-2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide (PubChem CID 58540320) has the molecular formula C29H32FN7O3 and a molecular weight of 545.62 g/mol. Its IUPAC name is 4-tert-butyl-N-[6-fluoro-2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[6-fluoro-2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
• PubChem CID: 58540320
• Molecular Formula: C29H32FN7O3
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.26
• IUPAC Name: 4-tert-butyl-N-[6-fluoro-2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide
• SMILES: CN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5ccc(C(C)(C)C)cc5)c4CO)n[nH]c3=O)cc2C1
• InChI: InChI=1S/C29H32FN7O3/c1-29(2,3)18-7-5-17(6-8-18)27(39)32-26-21(16-38)20(9-10-22(26)30)23-14-24(28(40)34-33-23)31-25-13-19-15-36(4)11-12-37(19)35-25/h5-10,13-14,38H,11-12,15-16H2,1-4H3,(H,32,39)(H,34,40)(H,31,33,35)
• InChIKey: FLDAIIRJPBOKDH-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 128.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[6-fluoro-2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[6-fluoro-2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide (CID 58540320) is 4-tert-butyl-N-[6-fluoro-2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[6-fluoro-2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[6-fluoro-2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide is CN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5ccc(C(C)(C)C)cc5)c4CO)n[nH]c3=O)cc2C1.

What is the InChIKey of 4-tert-butyl-N-[6-fluoro-2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?

The InChIKey is FLDAIIRJPBOKDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O3/c1-29(2,3)18-7-5-17(6-8-18)27(39)32-26-21(16-38)20(9-10-22(26)30)23-14-24(28(40)34-33-23)31-25-13-19-15-36(4)11-12-37(19)35-25/h5-10,13-14,38H,11-12,15-16H2,1-4H3,(H,32,39)(H,34,40)(H,31,33,35).

What are the key properties of 4-tert-butyl-N-[6-fluoro-2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide?

4-tert-butyl-N-[6-fluoro-2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide has a molecular weight of 545.62 g/mol, XLogP of 4.00, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[6-fluoro-2-(hydroxymethyl)-3-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide is sourced from PubChem (CID 58540320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).