5-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]-1,3-thiazole-2-carboxamide

C25H27FN8O2S — CID 58540178

About 5-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]-1,3-thiazole-2-carboxamide

5-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]-1,3-thiazole-2-carboxamide (PubChem CID 58540178) has the molecular formula C25H27FN8O2S and a molecular weight of 522.61 g/mol. Its IUPAC name is 5-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]-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: 5-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]-1,3-thiazole-2-carboxamide
• PubChem CID: 58540178
• Molecular Formula: C25H27FN8O2S
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.20
• IUPAC Name: 5-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]-1,3-thiazole-2-carboxamide
• SMILES: CN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5ncc(C(C)(C)C)s5)c4)n[nH]c3=O)cc2C1
• InChI: InChI=1S/C25H27FN8O2S/c1-25(2,3)20-12-27-24(37-20)23(36)29-18-9-14(5-6-16(18)26)17-11-19(22(35)31-30-17)28-21-10-15-13-33(4)7-8-34(15)32-21/h5-6,9-12H,7-8,13H2,1-4H3,(H,29,36)(H,31,35)(H,28,30,32)
• InChIKey: ULRVXROBFXZQQH-UHFFFAOYSA-N
• XLogP: 3.97
• TPSA: 120.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-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]-1,3-thiazole-2-carboxamide?

The IUPAC name of 5-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]-1,3-thiazole-2-carboxamide (CID 58540178) is 5-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]-1,3-thiazole-2-carboxamide.

What is the SMILES notation for 5-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]-1,3-thiazole-2-carboxamide?

The canonical SMILES for 5-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]-1,3-thiazole-2-carboxamide is CN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5ncc(C(C)(C)C)s5)c4)n[nH]c3=O)cc2C1.

What is the InChIKey of 5-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]-1,3-thiazole-2-carboxamide?

The InChIKey is ULRVXROBFXZQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN8O2S/c1-25(2,3)20-12-27-24(37-20)23(36)29-18-9-14(5-6-16(18)26)17-11-19(22(35)31-30-17)28-21-10-15-13-33(4)7-8-34(15)32-21/h5-6,9-12H,7-8,13H2,1-4H3,(H,29,36)(H,31,35)(H,28,30,32).

What are the key properties of 5-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]-1,3-thiazole-2-carboxamide?

5-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]-1,3-thiazole-2-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 3.97, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-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]-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 58540178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).