(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone

C25H18F2N6OS — CID 137387238

About (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone

(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone (PubChem CID 137387238) has the molecular formula C25H18F2N6OS and a molecular weight of 488.52 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone
• PubChem CID: 137387238
• Molecular Formula: C25H18F2N6OS
• Molecular Weight: 488.52 g/mol
• Exact Mass: 488.12
• IUPAC Name: (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone
• SMILES: O=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2s1)N1CC(F)(F)C1
• InChI: InChI=1S/C25H18F2N6OS/c26-25(27)13-33(14-25)24(34)21-9-16-1-2-17(10-20(16)35-21)23-28-8-7-22(32-23)31-19-5-3-15(4-6-19)18-11-29-30-12-18/h1-12H,13-14H2,(H,29,30)(H,28,31,32)
• InChIKey: OJRCTBQPPWFKCQ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 86.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.52
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone?

The IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone (CID 137387238) is (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone.

What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone?

The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone is O=C(c1cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2s1)N1CC(F)(F)C1.

What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone?

The InChIKey is OJRCTBQPPWFKCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N6OS/c26-25(27)13-33(14-25)24(34)21-9-16-1-2-17(10-20(16)35-21)23-28-8-7-22(32-23)31-19-5-3-15(4-6-19)18-11-29-30-12-18/h1-12H,13-14H2,(H,29,30)(H,28,31,32).

What are the key properties of (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone?

(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone has a molecular weight of 488.52 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-1-benzothiophen-2-yl]methanone is sourced from PubChem (CID 137387238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).