2-tert-butyl-5-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4H-thieno[2,3-c]pyrrol-6-one

C25H25FN6O2S — CID 56929235

IUPAC2-tert-butyl-5-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCc1cc(Nc2cc(-c3ccc(F)c(N4Cc5cc(C(C)(C)C)sc5C4=O)c3)n[nH]c2=O)nn1C
InChIInChI=1S/C25H25FN6O2S/c1-13-8-21(30-31(13)5)27-18-11-17(28-29-23(18)33)14-6-7-16(26)19(9-14)32-12-15-10-20(25(2,3)4)35-22(15)24(32)34/h6-11H,12H2,1-5H3,(H,29,33)(H,27,28,30)
InChIKeyXDOHTJZKHHRFGR-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.88
Rot. Bonds4

About 2-tert-butyl-5-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4H-thieno[2,3-c]pyrrol-6-one

2-tert-butyl-5-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 56929235) has the molecular formula C25H25FN6O2S and a molecular weight of 492.58 g/mol. Its IUPAC name is 2-tert-butyl-5-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name2-tert-butyl-5-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID56929235
Molecular FormulaC25H25FN6O2S
Molecular Weight492.58 g/mol
Exact Mass492.17
IUPAC Name2-tert-butyl-5-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4H-thieno[2,3-c]pyrrol-6-one
SMILESCc1cc(Nc2cc(-c3ccc(F)c(N4Cc5cc(C(C)(C)C)sc5C4=O)c3)n[nH]c2=O)nn1C
InChIInChI=1S/C25H25FN6O2S/c1-13-8-21(30-31(13)5)27-18-11-17(28-29-23(18)33)14-6-7-16(26)19(9-14)32-12-15-10-20(25(2,3)4)35-22(15)24(32)34/h6-11H,12H2,1-5H3,(H,29,33)(H,27,28,30)
InChIKeyXDOHTJZKHHRFGR-UHFFFAOYSA-N
XLogP4.88
TPSA95.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 2-tert-butyl-5-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4H-thieno[2,3-c]pyrrol-6-one (CID 56929235) is 2-tert-butyl-5-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 2-tert-butyl-5-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 2-tert-butyl-5-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4H-thieno[2,3-c]pyrrol-6-one is Cc1cc(Nc2cc(-c3ccc(F)c(N4Cc5cc(C(C)(C)C)sc5C4=O)c3)n[nH]c2=O)nn1C.
What is the InChIKey of 2-tert-butyl-5-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is XDOHTJZKHHRFGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O2S/c1-13-8-21(30-31(13)5)27-18-11-17(28-29-23(18)33)14-6-7-16(26)19(9-14)32-12-15-10-20(25(2,3)4)35-22(15)24(32)34/h6-11H,12H2,1-5H3,(H,29,33)(H,27,28,30).
What are the key properties of 2-tert-butyl-5-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4H-thieno[2,3-c]pyrrol-6-one?
2-tert-butyl-5-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 492.58 g/mol, XLogP of 4.88, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[5-[5-[(1,5-dimethylpyrazol-3-yl)amino]-6-oxo-1H-pyridazin-3-yl]-2-fluorophenyl]-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 56929235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).