4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one

C24H24ClFN6O2S — CID 118959837

IUPAC4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one
SMILESCC(C)(C)C(=O)n1nc(-c2cc(=O)n(CCc3ccnnc3)cc2F)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C24H24ClFN6O2S/c1-24(2,3)23(34)32-21(27-13-16-4-5-20(25)35-16)11-19(30-32)17-10-22(33)31(14-18(17)26)9-7-15-6-8-28-29-12-15/h4-6,8,10-12,14,27H,7,9,13H2,1-3H3
InChIKeyKDQFTWKXOIZGSE-UHFFFAOYSA-N
MW515.01 g/mol
LogP4.90
Rot. Bonds7

About 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one

4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one (PubChem CID 118959837) has the molecular formula C24H24ClFN6O2S and a molecular weight of 515.01 g/mol. Its IUPAC name is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one.

Molecular Properties

Compound Name4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one
PubChem CID118959837
Molecular FormulaC24H24ClFN6O2S
Molecular Weight515.01 g/mol
Exact Mass514.14
IUPAC Name4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one
SMILESCC(C)(C)C(=O)n1nc(-c2cc(=O)n(CCc3ccnnc3)cc2F)cc1NCc1ccc(Cl)s1
InChIInChI=1S/C24H24ClFN6O2S/c1-24(2,3)23(34)32-21(27-13-16-4-5-20(25)35-16)11-19(30-32)17-10-22(33)31(14-18(17)26)9-7-15-6-8-28-29-12-15/h4-6,8,10-12,14,27H,7,9,13H2,1-3H3
InChIKeyKDQFTWKXOIZGSE-UHFFFAOYSA-N
XLogP4.90
TPSA94.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.01
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one?
The IUPAC name of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one (CID 118959837) is 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one.
What is the SMILES notation for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one?
The canonical SMILES for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one is CC(C)(C)C(=O)n1nc(-c2cc(=O)n(CCc3ccnnc3)cc2F)cc1NCc1ccc(Cl)s1.
What is the InChIKey of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one?
The InChIKey is KDQFTWKXOIZGSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClFN6O2S/c1-24(2,3)23(34)32-21(27-13-16-4-5-20(25)35-16)11-19(30-32)17-10-22(33)31(14-18(17)26)9-7-15-6-8-28-29-12-15/h4-6,8,10-12,14,27H,7,9,13H2,1-3H3.
What are the key properties of 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one?
4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one has a molecular weight of 515.01 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(5-chlorothiophen-2-yl)methylamino]-1-(2,2-dimethylpropanoyl)pyrazol-3-yl]-5-fluoro-1-(2-pyridazin-4-ylethyl)pyridin-2-one is sourced from PubChem (CID 118959837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).