2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone

C30H26F3N7O3 — CID 89487470

About 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone

2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone (PubChem CID 89487470) has the molecular formula C30H26F3N7O3 and a molecular weight of 589.58 g/mol. Its IUPAC name is 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone
• PubChem CID: 89487470
• Molecular Formula: C30H26F3N7O3
• Molecular Weight: 589.58 g/mol
• Exact Mass: 589.20
• IUPAC Name: 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone
• SMILES: CCOc1cc(F)c(Cn2nc(-c3ncc(OCC(=O)N4CC(F)C4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C30H26F3N7O3/c1-2-42-20-11-23(32)22(24(33)12-20)16-40-25-6-4-3-5-21(25)28(38-40)30-35-13-26(43-17-27(41)39-14-18(31)15-39)29(37-30)36-19-7-9-34-10-8-19/h3-13,18H,2,14-17H2,1H3,(H,34,35,36,37)
• InChIKey: HKEWSSHRWGBJEJ-UHFFFAOYSA-N
• XLogP: 4.92
• TPSA: 107.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.58
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone?

The IUPAC name of 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone (CID 89487470) is 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone.

What is the SMILES notation for 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone?

The canonical SMILES for 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone is CCOc1cc(F)c(Cn2nc(-c3ncc(OCC(=O)N4CC(F)C4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.

What is the InChIKey of 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone?

The InChIKey is HKEWSSHRWGBJEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26F3N7O3/c1-2-42-20-11-23(32)22(24(33)12-20)16-40-25-6-4-3-5-21(25)28(38-40)30-35-13-26(43-17-27(41)39-14-18(31)15-39)29(37-30)36-19-7-9-34-10-8-19/h3-13,18H,2,14-17H2,1H3,(H,34,35,36,37).

What are the key properties of 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone?

2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone has a molecular weight of 589.58 g/mol, XLogP of 4.92, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone is sourced from PubChem (CID 89487470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).