1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-3-methylsulfonyl-2-pyridinyl]-N,3-dimethylazetidin-3-amine

C26H28Cl2N6O4S — CID 172683519

About 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-3-methylsulfonyl-2-pyridinyl]-N,3-dimethylazetidin-3-amine

1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-3-methylsulfonyl-2-pyridinyl]-N,3-dimethylazetidin-3-amine (PubChem CID 172683519) has the molecular formula C26H28Cl2N6O4S and a molecular weight of 591.52 g/mol. Its IUPAC name is 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-3-methylsulfonyl-2-pyridinyl]-N,3-dimethylazetidin-3-amine.

Molecular Properties

• Compound Name: 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-3-methylsulfonyl-2-pyridinyl]-N,3-dimethylazetidin-3-amine
• PubChem CID: 172683519
• Molecular Formula: C26H28Cl2N6O4S
• Molecular Weight: 591.52 g/mol
• Exact Mass: 590.13
• IUPAC Name: 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-3-methylsulfonyl-2-pyridinyl]-N,3-dimethylazetidin-3-amine
• SMILES: CNC1(C)CN(c2ncc(-c3n[nH]c4cc(OC)c(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cc2S(C)(=O)=O)C1
• InChI: InChI=1S/C26H28Cl2N6O4S/c1-14(23-17(27)10-30-11-18(23)28)38-21-7-16-19(8-20(21)37-4)32-33-24(16)15-6-22(39(5,35)36)25(31-9-15)34-12-26(2,13-34)29-3/h6-11,14,29H,12-13H2,1-5H3,(H,32,33)/t14-/m1/s1
• InChIKey: ASLXBXFYPHEHCE-CQSZACIVSA-N
• XLogP: 4.68
• TPSA: 122.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.52
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-3-methylsulfonyl-2-pyridinyl]-N,3-dimethylazetidin-3-amine?

The IUPAC name of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-3-methylsulfonyl-2-pyridinyl]-N,3-dimethylazetidin-3-amine (CID 172683519) is 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-3-methylsulfonyl-2-pyridinyl]-N,3-dimethylazetidin-3-amine.

What is the SMILES notation for 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-3-methylsulfonyl-2-pyridinyl]-N,3-dimethylazetidin-3-amine?

The canonical SMILES for 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-3-methylsulfonyl-2-pyridinyl]-N,3-dimethylazetidin-3-amine is CNC1(C)CN(c2ncc(-c3n[nH]c4cc(OC)c(O[C@H](C)c5c(Cl)cncc5Cl)cc34)cc2S(C)(=O)=O)C1.

What is the InChIKey of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-3-methylsulfonyl-2-pyridinyl]-N,3-dimethylazetidin-3-amine?

The InChIKey is ASLXBXFYPHEHCE-CQSZACIVSA-N. The full InChI is InChI=1S/C26H28Cl2N6O4S/c1-14(23-17(27)10-30-11-18(23)28)38-21-7-16-19(8-20(21)37-4)32-33-24(16)15-6-22(39(5,35)36)25(31-9-15)34-12-26(2,13-34)29-3/h6-11,14,29H,12-13H2,1-5H3,(H,32,33)/t14-/m1/s1.

What are the key properties of 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-3-methylsulfonyl-2-pyridinyl]-N,3-dimethylazetidin-3-amine?

1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-3-methylsulfonyl-2-pyridinyl]-N,3-dimethylazetidin-3-amine has a molecular weight of 591.52 g/mol, XLogP of 4.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1H-indazol-3-yl]-3-methylsulfonyl-2-pyridinyl]-N,3-dimethylazetidin-3-amine is sourced from PubChem (CID 172683519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).