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

C28H30FN7O2 — CID 58540329

About 4-tert-butyl-N-[2-fluoro-5-[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-[2-fluoro-5-[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 58540329) has the molecular formula C28H30FN7O2 and a molecular weight of 515.59 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-fluoro-5-[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-[2-fluoro-5-[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: 58540329
• Molecular Formula: C28H30FN7O2
• Molecular Weight: 515.59 g/mol
• Exact Mass: 515.24
• IUPAC Name: 4-tert-butyl-N-[2-fluoro-5-[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)c4)n[nH]c3=O)cc2C1
• InChI: InChI=1S/C28H30FN7O2/c1-28(2,3)19-8-5-17(6-9-19)26(37)31-23-13-18(7-10-21(23)29)22-15-24(27(38)33-32-22)30-25-14-20-16-35(4)11-12-36(20)34-25/h5-10,13-15H,11-12,16H2,1-4H3,(H,31,37)(H,33,38)(H,30,32,34)
• InChIKey: VOZURBGMNSCWKZ-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 107.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.59
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-fluoro-5-[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-[2-fluoro-5-[5-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]phenyl]benzamide (CID 58540329) is 4-tert-butyl-N-[2-fluoro-5-[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-[2-fluoro-5-[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-[2-fluoro-5-[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)c4)n[nH]c3=O)cc2C1.

What is the InChIKey of 4-tert-butyl-N-[2-fluoro-5-[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 VOZURBGMNSCWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O2/c1-28(2,3)19-8-5-17(6-9-19)26(37)31-23-13-18(7-10-21(23)29)22-15-24(27(38)33-32-22)30-25-14-20-16-35(4)11-12-36(20)34-25/h5-10,13-15H,11-12,16H2,1-4H3,(H,31,37)(H,33,38)(H,30,32,34).

What are the key properties of 4-tert-butyl-N-[2-fluoro-5-[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-[2-fluoro-5-[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 515.59 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-fluoro-5-[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 58540329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).