6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one;formamide

C28H28FN7O2S — CID 134346892

IUPAC6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one;formamide
SMILESCc1c(-c2ccc3ccsc3c2)ccc(F)c1-c1cc(Nc2cc3n(n2)CCN(C)C3)c(=O)n(C)n1.NC=O
InChIInChI=1S/C27H25FN6OS.CH3NO/c1-16-20(18-5-4-17-8-11-36-24(17)12-18)6-7-21(28)26(16)22-14-23(27(35)33(3)30-22)29-25-13-19-15-32(2)9-10-34(19)31-25;2-1-3/h4-8,11-14H,9-10,15H2,1-3H3,(H,29,31);1H,(H2,2,3)
InChIKeyYGGFQFBDOMNNSZ-UHFFFAOYSA-N
MW545.64 g/mol
LogP4.26
Rot. Bonds4

About 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one;formamide

6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one;formamide (PubChem CID 134346892) has the molecular formula C28H28FN7O2S and a molecular weight of 545.64 g/mol. Its IUPAC name is 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one;formamide.

Molecular Properties

Compound Name6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one;formamide
PubChem CID134346892
Molecular FormulaC28H28FN7O2S
Molecular Weight545.64 g/mol
Exact Mass545.20
IUPAC Name6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one;formamide
SMILESCc1c(-c2ccc3ccsc3c2)ccc(F)c1-c1cc(Nc2cc3n(n2)CCN(C)C3)c(=O)n(C)n1.NC=O
InChIInChI=1S/C27H25FN6OS.CH3NO/c1-16-20(18-5-4-17-8-11-36-24(17)12-18)6-7-21(28)26(16)22-14-23(27(35)33(3)30-22)29-25-13-19-15-32(2)9-10-34(19)31-25;2-1-3/h4-8,11-14H,9-10,15H2,1-3H3,(H,29,31);1H,(H2,2,3)
InChIKeyYGGFQFBDOMNNSZ-UHFFFAOYSA-N
XLogP4.26
TPSA111.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one;formamide?
The IUPAC name of 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one;formamide (CID 134346892) is 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one;formamide.
What is the SMILES notation for 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one;formamide?
The canonical SMILES for 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one;formamide is Cc1c(-c2ccc3ccsc3c2)ccc(F)c1-c1cc(Nc2cc3n(n2)CCN(C)C3)c(=O)n(C)n1.NC=O.
What is the InChIKey of 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one;formamide?
The InChIKey is YGGFQFBDOMNNSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6OS.CH3NO/c1-16-20(18-5-4-17-8-11-36-24(17)12-18)6-7-21(28)26(16)22-14-23(27(35)33(3)30-22)29-25-13-19-15-32(2)9-10-34(19)31-25;2-1-3/h4-8,11-14H,9-10,15H2,1-3H3,(H,29,31);1H,(H2,2,3).
What are the key properties of 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one;formamide?
6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one;formamide has a molecular weight of 545.64 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(1-benzothiophen-6-yl)-6-fluoro-2-methylphenyl]-2-methyl-4-[(5-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl)amino]pyridazin-3-one;formamide is sourced from PubChem (CID 134346892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).