[6-[4-(4-bromo-3-fluoroanilino)pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone

C22H20BrF3N6O — CID 166950976

About [6-[4-(4-bromo-3-fluoroanilino)pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone

[6-[4-(4-bromo-3-fluoroanilino)pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone (PubChem CID 166950976) has the molecular formula C22H20BrF3N6O and a molecular weight of 521.34 g/mol. Its IUPAC name is [6-[4-(4-bromo-3-fluoroanilino)pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone.

Molecular Properties

• Compound Name: [6-[4-(4-bromo-3-fluoroanilino)pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
• PubChem CID: 166950976
• Molecular Formula: C22H20BrF3N6O
• Molecular Weight: 521.34 g/mol
• Exact Mass: 520.08
• IUPAC Name: [6-[4-(4-bromo-3-fluoroanilino)pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone
• SMILES: Cn1c(C(=O)N2CC(F)(F)C2)cc2c1CN(c1nccc(Nc3ccc(Br)c(F)c3)n1)CC2
• InChI: InChI=1S/C22H20BrF3N6O/c1-30-17(20(33)32-11-22(25,26)12-32)8-13-5-7-31(10-18(13)30)21-27-6-4-19(29-21)28-14-2-3-15(23)16(24)9-14/h2-4,6,8-9H,5,7,10-12H2,1H3,(H,27,28,29)
• InChIKey: NLSHTELOUDKOEQ-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 66.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.34
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [6-[4-(4-bromo-3-fluoroanilino)pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?

The IUPAC name of [6-[4-(4-bromo-3-fluoroanilino)pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone (CID 166950976) is [6-[4-(4-bromo-3-fluoroanilino)pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone.

What is the SMILES notation for [6-[4-(4-bromo-3-fluoroanilino)pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?

The canonical SMILES for [6-[4-(4-bromo-3-fluoroanilino)pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone is Cn1c(C(=O)N2CC(F)(F)C2)cc2c1CN(c1nccc(Nc3ccc(Br)c(F)c3)n1)CC2.

What is the InChIKey of [6-[4-(4-bromo-3-fluoroanilino)pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?

The InChIKey is NLSHTELOUDKOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrF3N6O/c1-30-17(20(33)32-11-22(25,26)12-32)8-13-5-7-31(10-18(13)30)21-27-6-4-19(29-21)28-14-2-3-15(23)16(24)9-14/h2-4,6,8-9H,5,7,10-12H2,1H3,(H,27,28,29).

What are the key properties of [6-[4-(4-bromo-3-fluoroanilino)pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone?

[6-[4-(4-bromo-3-fluoroanilino)pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone has a molecular weight of 521.34 g/mol, XLogP of 4.11, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [6-[4-(4-bromo-3-fluoroanilino)pyrimidin-2-yl]-1-methyl-5,7-dihydro-4H-pyrrolo[2,3-c]pyridin-2-yl]-(3,3-difluoroazetidin-1-yl)methanone is sourced from PubChem (CID 166950976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).