2-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-ol

C28H28Cl2FN5O3 — CID 170708748

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

2-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-ol (PubChem CID 170708748) has the molecular formula C28H28Cl2FN5O3 and a molecular weight of 572.47 g/mol. Its IUPAC name is 2-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-ol.

Molecular Properties

• Compound Name: 2-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-ol
• PubChem CID: 170708748
• Molecular Formula: C28H28Cl2FN5O3
• Molecular Weight: 572.47 g/mol
• Exact Mass: 571.16
• IUPAC Name: 2-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-ol
• SMILES: C[C@@H](Oc1ccc2c(c1)c(-c1cnc(C3NCC3(C)O)c(F)c1)nn2C1CCCCO1)c1c(Cl)cncc1Cl
• InChI: InChI=1S/C28H28Cl2FN5O3/c1-15(24-19(29)12-32-13-20(24)30)39-17-6-7-22-18(10-17)25(35-36(22)23-5-3-4-8-38-23)16-9-21(31)26(33-11-16)27-28(2,37)14-34-27/h6-7,9-13,15,23,27,34,37H,3-5,8,14H2,1-2H3/t15-,23?,27?,28?/m1/s1
• InChIKey: PNQKFNRDINGEHV-BXNVZPIOSA-N
• XLogP: 6.17
• TPSA: 94.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.47
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-ol (CID 170708748) is 2-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-ol.

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

The canonical SMILES for 2-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-ol is C[C@@H](Oc1ccc2c(c1)c(-c1cnc(C3NCC3(C)O)c(F)c1)nn2C1CCCCO1)c1c(Cl)cncc1Cl.

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

The InChIKey is PNQKFNRDINGEHV-BXNVZPIOSA-N. The full InChI is InChI=1S/C28H28Cl2FN5O3/c1-15(24-19(29)12-32-13-20(24)30)39-17-6-7-22-18(10-17)25(35-36(22)23-5-3-4-8-38-23)16-9-21(31)26(33-11-16)27-28(2,37)14-34-27/h6-7,9-13,15,23,27,34,37H,3-5,8,14H2,1-2H3/t15-,23?,27?,28?/m1/s1.

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

2-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-ol has a molecular weight of 572.47 g/mol, XLogP of 6.17, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-1-(oxan-2-yl)indazol-3-yl]-3-fluoro-2-pyridinyl]-3-methylazetidin-3-ol is sourced from PubChem (CID 170708748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).