3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

C24H24Cl2FN5O2S — CID 67362911

About 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (PubChem CID 67362911) has the molecular formula C24H24Cl2FN5O2S and a molecular weight of 536.46 g/mol. Its IUPAC name is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

• Compound Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• PubChem CID: 67362911
• Molecular Formula: C24H24Cl2FN5O2S
• Molecular Weight: 536.46 g/mol
• Exact Mass: 535.10
• IUPAC Name: 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine
• SMILES: C[C@@H](c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCN(S(C)(=O)=O)CC4)c3)cc12
• InChI: InChI=1S/C24H24Cl2FN5O2S/c1-14(22-20(25)3-4-21(27)23(22)26)19-12-29-24-18(19)9-15(10-28-24)16-11-30-32(13-16)17-5-7-31(8-6-17)35(2,33)34/h3-4,9-14,17H,5-8H2,1-2H3,(H,28,29)/t14-/m1/s1
• InChIKey: VZNAEXMTNRNKBI-CQSZACIVSA-N
• XLogP: 5.62
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.46
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The IUPAC name of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine (CID 67362911) is 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine.

What is the SMILES notation for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The canonical SMILES for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is C[C@@H](c1c(Cl)ccc(F)c1Cl)c1c[nH]c2ncc(-c3cnn(C4CCN(S(C)(=O)=O)CC4)c3)cc12.

What is the InChIKey of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

The InChIKey is VZNAEXMTNRNKBI-CQSZACIVSA-N. The full InChI is InChI=1S/C24H24Cl2FN5O2S/c1-14(22-20(25)3-4-21(27)23(22)26)19-12-29-24-18(19)9-15(10-28-24)16-11-30-32(13-16)17-5-7-31(8-6-17)35(2,33)34/h3-4,9-14,17H,5-8H2,1-2H3,(H,28,29)/t14-/m1/s1.

What are the key properties of 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine?

3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 536.46 g/mol, XLogP of 5.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-5-[1-(1-methylsulfonylpiperidin-4-yl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 67362911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).