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]-1-benzothiophene-2-carboxamide

C27H24FN7O3S — CID 46223484

About 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]-1-benzothiophene-2-carboxamide

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]-1-benzothiophene-2-carboxamide (PubChem CID 46223484) has the molecular formula C27H24FN7O3S and a molecular weight of 545.60 g/mol. Its IUPAC name is 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]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: 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]-1-benzothiophene-2-carboxamide
• PubChem CID: 46223484
• Molecular Formula: C27H24FN7O3S
• Molecular Weight: 545.60 g/mol
• Exact Mass: 545.16
• IUPAC Name: 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]-1-benzothiophene-2-carboxamide
• SMILES: CN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6ccccc6s5)c4CO)n[nH]c3=O)cc2C1
• InChI: InChI=1S/C27H24FN7O3S/c1-34-8-9-35-16(13-34)11-24(33-35)29-21-12-20(31-32-26(21)37)17-6-7-19(28)25(18(17)14-36)30-27(38)23-10-15-4-2-3-5-22(15)39-23/h2-7,10-12,36H,8-9,13-14H2,1H3,(H,30,38)(H,32,37)(H,29,31,33)
• InChIKey: HBYQPOQDLDJZRY-UHFFFAOYSA-N
• XLogP: 3.92
• TPSA: 128.17 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.60
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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]-1-benzothiophene-2-carboxamide?

The IUPAC name of 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]-1-benzothiophene-2-carboxamide (CID 46223484) is 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]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for 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]-1-benzothiophene-2-carboxamide?

The canonical SMILES for 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]-1-benzothiophene-2-carboxamide is CN1CCn2nc(Nc3cc(-c4ccc(F)c(NC(=O)c5cc6ccccc6s5)c4CO)n[nH]c3=O)cc2C1.

What is the InChIKey of 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]-1-benzothiophene-2-carboxamide?

The InChIKey is HBYQPOQDLDJZRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN7O3S/c1-34-8-9-35-16(13-34)11-24(33-35)29-21-12-20(31-32-26(21)37)17-6-7-19(28)25(18(17)14-36)30-27(38)23-10-15-4-2-3-5-22(15)39-23/h2-7,10-12,36H,8-9,13-14H2,1H3,(H,30,38)(H,32,37)(H,29,31,33).

What are the key properties of 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]-1-benzothiophene-2-carboxamide?

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]-1-benzothiophene-2-carboxamide has a molecular weight of 545.60 g/mol, XLogP of 3.92, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 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]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46223484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).