2-[[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]amino]ethanol

C25H25Cl2FN6O2 — CID 170708647

About 2-[[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]amino]ethanol

2-[[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]amino]ethanol (PubChem CID 170708647) has the molecular formula C25H25Cl2FN6O2 and a molecular weight of 531.42 g/mol. Its IUPAC name is 2-[[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]amino]ethanol.

Molecular Properties

• Compound Name: 2-[[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]amino]ethanol
• PubChem CID: 170708647
• Molecular Formula: C25H25Cl2FN6O2
• Molecular Weight: 531.42 g/mol
• Exact Mass: 530.14
• IUPAC Name: 2-[[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]amino]ethanol
• SMILES: C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC(C)(NCCO)C4)nc3)c2c1F)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C25H25Cl2FN6O2/c1-14(21-16(26)10-29-11-17(21)27)36-19-5-4-18-22(23(19)28)24(33-32-18)15-3-6-20(30-9-15)34-12-25(2,13-34)31-7-8-35/h3-6,9-11,14,31,35H,7-8,12-13H2,1-2H3,(H,32,33)/t14-/m1/s1
• InChIKey: YGGIPHONVYMNGN-CQSZACIVSA-N
• XLogP: 4.77
• TPSA: 99.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.42
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]amino]ethanol?

The IUPAC name of 2-[[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]amino]ethanol (CID 170708647) is 2-[[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]amino]ethanol.

What is the SMILES notation for 2-[[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]amino]ethanol?

The canonical SMILES for 2-[[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]amino]ethanol is C[C@@H](Oc1ccc2[nH]nc(-c3ccc(N4CC(C)(NCCO)C4)nc3)c2c1F)c1c(Cl)cncc1Cl.

What is the InChIKey of 2-[[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]amino]ethanol?

The InChIKey is YGGIPHONVYMNGN-CQSZACIVSA-N. The full InChI is InChI=1S/C25H25Cl2FN6O2/c1-14(21-16(26)10-29-11-17(21)27)36-19-5-4-18-22(23(19)28)24(33-32-18)15-3-6-20(30-9-15)34-12-25(2,13-34)31-7-8-35/h3-6,9-11,14,31,35H,7-8,12-13H2,1-2H3,(H,32,33)/t14-/m1/s1.

What are the key properties of 2-[[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]amino]ethanol?

2-[[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]amino]ethanol has a molecular weight of 531.42 g/mol, XLogP of 4.77, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-4-fluoro-1H-indazol-3-yl]-2-pyridinyl]-3-methylazetidin-3-yl]amino]ethanol is sourced from PubChem (CID 170708647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).