(3,3-difluoroazetidin-1-yl)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone

C26H20F3N7O — CID 137387257

About (3,3-difluoroazetidin-1-yl)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone

(3,3-difluoroazetidin-1-yl)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone (PubChem CID 137387257) has the molecular formula C26H20F3N7O and a molecular weight of 503.49 g/mol. Its IUPAC name is (3,3-difluoroazetidin-1-yl)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone.

Molecular Properties

• Compound Name: (3,3-difluoroazetidin-1-yl)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
• PubChem CID: 137387257
• Molecular Formula: C26H20F3N7O
• Molecular Weight: 503.49 g/mol
• Exact Mass: 503.17
• IUPAC Name: (3,3-difluoroazetidin-1-yl)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone
• SMILES: Cn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)c(F)c21
• InChI: InChI=1S/C26H20F3N7O/c1-35-20(25(37)36-13-26(28,29)14-36)10-16-4-7-19(22(27)23(16)35)24-30-9-8-21(34-24)33-18-5-2-15(3-6-18)17-11-31-32-12-17/h2-12H,13-14H2,1H3,(H,31,32)(H,30,33,34)
• InChIKey: CRZNIRNUUSDCFL-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 91.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.49
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3,3-difluoroazetidin-1-yl)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?

The IUPAC name of (3,3-difluoroazetidin-1-yl)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone (CID 137387257) is (3,3-difluoroazetidin-1-yl)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone.

What is the SMILES notation for (3,3-difluoroazetidin-1-yl)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?

The canonical SMILES for (3,3-difluoroazetidin-1-yl)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone is Cn1c(C(=O)N2CC(F)(F)C2)cc2ccc(-c3nccc(Nc4ccc(-c5cn[nH]c5)cc4)n3)c(F)c21.

What is the InChIKey of (3,3-difluoroazetidin-1-yl)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?

The InChIKey is CRZNIRNUUSDCFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F3N7O/c1-35-20(25(37)36-13-26(28,29)14-36)10-16-4-7-19(22(27)23(16)35)24-30-9-8-21(34-24)33-18-5-2-15(3-6-18)17-11-31-32-12-17/h2-12H,13-14H2,1H3,(H,31,32)(H,30,33,34).

What are the key properties of (3,3-difluoroazetidin-1-yl)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone?

(3,3-difluoroazetidin-1-yl)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone has a molecular weight of 503.49 g/mol, XLogP of 5.00, 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)-[7-fluoro-1-methyl-6-[4-[4-(1H-pyrazol-4-yl)anilino]pyrimidin-2-yl]indol-2-yl]methanone is sourced from PubChem (CID 137387257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).