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

C25H21F2N7O — CID 166041726

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

(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2,3-dihydro-1H-indol-2-yl]methanone (PubChem CID 166041726) has the molecular formula C25H21F2N7O and a molecular weight of 473.49 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2,3-dihydro-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2,3-dihydro-1H-indol-2-yl]methanone
• PubChem CID: 166041726
• Molecular Formula: C25H21F2N7O
• Molecular Weight: 473.49 g/mol
• Exact Mass: 473.18
• IUPAC Name: (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2,3-dihydro-1H-indol-2-yl]methanone
• SMILES: O=C(C1Cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2N1)N1CC(F)(F)C1
• InChI: InChI=1S/C25H21F2N7O/c26-25(27)13-34(14-25)24(35)21-9-16-1-2-17(10-20(16)32-21)23-28-8-7-22(33-23)31-19-5-3-15(4-6-19)18-11-29-30-12-18/h1-8,10-12,21,32H,9,13-14H2,(H,29,30)(H,28,31,33)
• InChIKey: DBTDVPCQIVFVAI-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 98.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.49
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
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]-2,3-dihydro-1H-indol-2-yl]methanone?

The IUPAC name of (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2,3-dihydro-1H-indol-2-yl]methanone (CID 166041726) is (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2,3-dihydro-1H-indol-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]-2,3-dihydro-1H-indol-2-yl]methanone?

The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2,3-dihydro-1H-indol-2-yl]methanone is O=C(C1Cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)cc2N1)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]-2,3-dihydro-1H-indol-2-yl]methanone?

The InChIKey is DBTDVPCQIVFVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O/c26-25(27)13-34(14-25)24(35)21-9-16-1-2-17(10-20(16)32-21)23-28-8-7-22(33-23)31-19-5-3-15(4-6-19)18-11-29-30-12-18/h1-8,10-12,21,32H,9,13-14H2,(H,29,30)(H,28,31,33).

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

(3,3-difluoroazetidin-1-yl)-[6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]-2,3-dihydro-1H-indol-2-yl]methanone has a molecular weight of 473.49 g/mol, XLogP of 4.09, 5 rotatable bonds, 3 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]-2,3-dihydro-1H-indol-2-yl]methanone is sourced from PubChem (CID 166041726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).