N-[5-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide

C28H24FN7O2S — CID 58540126

About N-[5-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide

N-[5-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide (PubChem CID 58540126) has the molecular formula C28H24FN7O2S and a molecular weight of 541.61 g/mol. Its IUPAC name is N-[5-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide
• PubChem CID: 58540126
• Molecular Formula: C28H24FN7O2S
• Molecular Weight: 541.61 g/mol
• Exact Mass: 541.17
• IUPAC Name: N-[5-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide
• SMILES: O=C(Nc1cc(-c2cc(Nc3cc4n(n3)CCN(C3CC3)C4)c(=O)[nH]n2)ccc1F)c1cc2ccccc2s1
• InChI: InChI=1S/C28H24FN7O2S/c29-20-8-5-16(11-22(20)31-28(38)25-12-17-3-1-2-4-24(17)39-25)21-14-23(27(37)33-32-21)30-26-13-19-15-35(18-6-7-18)9-10-36(19)34-26/h1-5,8,11-14,18H,6-7,9-10,15H2,(H,31,38)(H,33,37)(H,30,32,34)
• InChIKey: PEFYIRQILJOUFE-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 107.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.61
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide?

The IUPAC name of N-[5-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide (CID 58540126) is N-[5-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide.

What is the SMILES notation for N-[5-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide?

The canonical SMILES for N-[5-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide is O=C(Nc1cc(-c2cc(Nc3cc4n(n3)CCN(C3CC3)C4)c(=O)[nH]n2)ccc1F)c1cc2ccccc2s1.

What is the InChIKey of N-[5-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide?

The InChIKey is PEFYIRQILJOUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24FN7O2S/c29-20-8-5-16(11-22(20)31-28(38)25-12-17-3-1-2-4-24(17)39-25)21-14-23(27(37)33-32-21)30-26-13-19-15-35(18-6-7-18)9-10-36(19)34-26/h1-5,8,11-14,18H,6-7,9-10,15H2,(H,31,38)(H,33,37)(H,30,32,34).

What are the key properties of N-[5-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide?

N-[5-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 541.61 g/mol, XLogP of 4.96, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[(5-cyclopropyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 58540126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).