5-[5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile

C24H19Cl2FN6O2 — CID 171408876

About 5-[5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile

5-[5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile (PubChem CID 171408876) has the molecular formula C24H19Cl2FN6O2 and a molecular weight of 513.36 g/mol. Its IUPAC name is 5-[5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
• PubChem CID: 171408876
• Molecular Formula: C24H19Cl2FN6O2
• Molecular Weight: 513.36 g/mol
• Exact Mass: 512.09
• IUPAC Name: 5-[5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile
• SMILES: C[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CC[C@@H](O)C4)c(C#N)c3)c2c1)c1c(Cl)cnc(F)c1Cl
• InChI: InChI=1S/C24H19Cl2FN6O2/c1-12(20-18(25)10-29-23(27)21(20)26)35-16-2-3-19-17(7-16)22(32-31-19)14-6-13(8-28)24(30-9-14)33-5-4-15(34)11-33/h2-3,6-7,9-10,12,15,34H,4-5,11H2,1H3,(H,31,32)/t12-,15-/m1/s1
• InChIKey: NBBBLJWVJDGPOP-IUODEOHRSA-N
• XLogP: 5.05
• TPSA: 110.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.36
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile (CID 171408876) is 5-[5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile.

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

The canonical SMILES for 5-[5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile is C[C@@H](Oc1ccc2[nH]nc(-c3cnc(N4CC[C@@H](O)C4)c(C#N)c3)c2c1)c1c(Cl)cnc(F)c1Cl.

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

The InChIKey is NBBBLJWVJDGPOP-IUODEOHRSA-N. The full InChI is InChI=1S/C24H19Cl2FN6O2/c1-12(20-18(25)10-29-23(27)21(20)26)35-16-2-3-19-17(7-16)22(32-31-19)14-6-13(8-28)24(30-9-14)33-5-4-15(34)11-33/h2-3,6-7,9-10,12,15,34H,4-5,11H2,1H3,(H,31,32)/t12-,15-/m1/s1.

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

5-[5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile has a molecular weight of 513.36 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[(1R)-1-(3,5-dichloro-2-fluoro-4-pyridinyl)ethoxy]-1H-indazol-3-yl]-2-[(3R)-3-hydroxypyrrolidin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 171408876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).