About N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-4-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-4-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (PubChem CID 141494686) has the molecular formula C31H19F4N5O2S
and a molecular weight of 601.59 g/mol. Its IUPAC name is N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-4-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
Molecular Properties
| Compound Name | N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-4-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide |
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| PubChem CID | 141494686 |
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| Molecular Formula | C31H19F4N5O2S |
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| Molecular Weight | 601.59 g/mol |
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| Exact Mass | 601.12 |
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| IUPAC Name | N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-4-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide |
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| SMILES | Cc1cc(=O)n(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1ccc(-c2ccccc2-c2ncnc3sccc23)c(F)c1 |
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| InChI | InChI=1S/C31H19F4N5O2S/c1-17-14-26(41)40(25-9-5-4-8-23(25)31(33,34)35)39-27(17)29(42)38-18-10-11-20(24(32)15-18)19-6-2-3-7-21(19)28-22-12-13-43-30(22)37-16-36-28/h2-16H,1H3,(H,38,42) |
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| InChIKey | OQQVYECDQWWHHX-UHFFFAOYSA-N |
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| XLogP | 7.29 |
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| TPSA | 89.77 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 601.59 |
| LogP ≤ 5 | 7.29 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-4-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The IUPAC name of N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-4-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide (CID 141494686) is N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-4-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide.
What is the SMILES notation for N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-4-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The canonical SMILES for N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-4-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is Cc1cc(=O)n(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1ccc(-c2ccccc2-c2ncnc3sccc23)c(F)c1.
What is the InChIKey of N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-4-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
The InChIKey is OQQVYECDQWWHHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H19F4N5O2S/c1-17-14-26(41)40(25-9-5-4-8-23(25)31(33,34)35)39-27(17)29(42)38-18-10-11-20(24(32)15-18)19-6-2-3-7-21(19)28-22-12-13-43-30(22)37-16-36-28/h2-16H,1H3,(H,38,42).
What are the key properties of N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-4-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide?
N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-4-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide has a molecular weight of 601.59 g/mol, XLogP of 7.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-4-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide is sourced from PubChem (CID 141494686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).