1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone

C24H22Cl2FN7O2 — CID 163364434

About 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone

1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone (PubChem CID 163364434) has the molecular formula C24H22Cl2FN7O2 and a molecular weight of 530.39 g/mol. Its IUPAC name is 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone.

Molecular Properties

• Compound Name: 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone
• PubChem CID: 163364434
• Molecular Formula: C24H22Cl2FN7O2
• Molecular Weight: 530.39 g/mol
• Exact Mass: 529.12
• IUPAC Name: 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone
• SMILES: C[C@@H](Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C(=O)CN3CC(F)C3)C4)c2c1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C24H22Cl2FN7O2/c1-12(22-16(25)5-28-6-17(22)26)36-14-2-3-18-15(4-14)23(32-31-18)24-29-19-9-34(10-20(19)30-24)21(35)11-33-7-13(27)8-33/h2-6,12-13H,7-11H2,1H3,(H,29,30)(H,31,32)/t12-/m1/s1
• InChIKey: OZHOMSABNXVUOS-GFCCVEGCSA-N
• XLogP: 4.29
• TPSA: 103.03 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.39
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone?

The IUPAC name of 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone (CID 163364434) is 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone.

What is the SMILES notation for 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone?

The canonical SMILES for 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone is C[C@@H](Oc1ccc2[nH]nc(-c3nc4c([nH]3)CN(C(=O)CN3CC(F)C3)C4)c2c1)c1c(Cl)cncc1Cl.

What is the InChIKey of 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone?

The InChIKey is OZHOMSABNXVUOS-GFCCVEGCSA-N. The full InChI is InChI=1S/C24H22Cl2FN7O2/c1-12(22-16(25)5-28-6-17(22)26)36-14-2-3-18-15(4-14)23(32-31-18)24-29-19-9-34(10-20(19)30-24)21(35)11-33-7-13(27)8-33/h2-6,12-13H,7-11H2,1H3,(H,29,30)(H,31,32)/t12-/m1/s1.

What are the key properties of 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone?

1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone has a molecular weight of 530.39 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-4,6-dihydro-1H-pyrrolo[3,4-d]imidazol-5-yl]-2-(3-fluoroazetidin-1-yl)ethanone is sourced from PubChem (CID 163364434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).