N-[3-fluoro-4-(2-thieno[2,3-d]pyrimidin-4-ylphenyl)phenyl]-4-methyl-6-oxo-1-[2-(trifluoromethyl)phenyl]pyridazine-3-carboxamide

C31H19F4N5O2S — CID 141494686

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
• PubChem CID: 141494686
• Molecular Formula: C31H19F4N5O2S
• Molecular Weight: 601.59 g/mol
• Exact Mass: 601.12
• 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
• SMILES: Cc1cc(=O)n(-c2ccccc2C(F)(F)F)nc1C(=O)Nc1ccc(-c2ccccc2-c2ncnc3sccc23)c(F)c1
• 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)
• InChIKey: OQQVYECDQWWHHX-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.59
LogP ≤ 5	7.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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).