5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile

C26H22Cl2FN5O3 — CID 170708726

About 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile

5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile (PubChem CID 170708726) has the molecular formula C26H22Cl2FN5O3 and a molecular weight of 542.40 g/mol. Its IUPAC name is 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile
• PubChem CID: 170708726
• Molecular Formula: C26H22Cl2FN5O3
• Molecular Weight: 542.40 g/mol
• Exact Mass: 541.11
• IUPAC Name: 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile
• SMILES: COc1cc2c(cc1O[C@H](C)c1c(Cl)cncc1Cl)c(-c1cnc(F)c(C#N)c1)nn2C1CCCCO1
• InChI: InChI=1S/C26H22Cl2FN5O3/c1-14(24-18(27)12-31-13-19(24)28)37-22-8-17-20(9-21(22)35-2)34(23-5-3-4-6-36-23)33-25(17)16-7-15(10-30)26(29)32-11-16/h7-9,11-14,23H,3-6H2,1-2H3/t14-,23?/m1/s1
• InChIKey: CZXFHEBSJFEKPS-PDNQZYNLSA-N
• XLogP: 6.66
• TPSA: 95.08 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.40
LogP ≤ 5	6.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile?

The IUPAC name of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile (CID 170708726) is 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile.

What is the SMILES notation for 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile?

The canonical SMILES for 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile is COc1cc2c(cc1O[C@H](C)c1c(Cl)cncc1Cl)c(-c1cnc(F)c(C#N)c1)nn2C1CCCCO1.

What is the InChIKey of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile?

The InChIKey is CZXFHEBSJFEKPS-PDNQZYNLSA-N. The full InChI is InChI=1S/C26H22Cl2FN5O3/c1-14(24-18(27)12-31-13-19(24)28)37-22-8-17-20(9-21(22)35-2)34(23-5-3-4-6-36-23)33-25(17)16-7-15(10-30)26(29)32-11-16/h7-9,11-14,23H,3-6H2,1-2H3/t14-,23?/m1/s1.

What are the key properties of 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile?

5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile has a molecular weight of 542.40 g/mol, XLogP of 6.66, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1R)-1-(3,5-dichloro-4-pyridinyl)ethoxy]-6-methoxy-1-(oxan-2-yl)indazol-3-yl]-2-fluoropyridine-3-carbonitrile is sourced from PubChem (CID 170708726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).