methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate

C23H21Cl2FN4O2 — CID 67362909

About methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate

methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate (PubChem CID 67362909) has the molecular formula C23H21Cl2FN4O2 and a molecular weight of 475.35 g/mol. Its IUPAC name is methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate.

Molecular Properties

• Compound Name: methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate
• PubChem CID: 67362909
• Molecular Formula: C23H21Cl2FN4O2
• Molecular Weight: 475.35 g/mol
• Exact Mass: 474.10
• IUPAC Name: methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate
• SMILES: COC(=O)C(C)(C)n1cc(-c2cnc3[nH]cc([C@H](C)c4c(Cl)ccc(F)c4Cl)c3c2)cn1
• InChI: InChI=1S/C23H21Cl2FN4O2/c1-12(19-17(24)5-6-18(26)20(19)25)16-10-28-21-15(16)7-13(8-27-21)14-9-29-30(11-14)23(2,3)22(31)32-4/h5-12H,1-4H3,(H,27,28)/t12-/m0/s1
• InChIKey: LZRNQEDCWFPBLU-LBPRGKRZSA-N
• XLogP: 5.93
• TPSA: 72.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.35
LogP ≤ 5	5.93
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 methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate?

The IUPAC name of methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate (CID 67362909) is methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate.

What is the SMILES notation for methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate?

The canonical SMILES for methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate is COC(=O)C(C)(C)n1cc(-c2cnc3[nH]cc([C@H](C)c4c(Cl)ccc(F)c4Cl)c3c2)cn1.

What is the InChIKey of methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate?

The InChIKey is LZRNQEDCWFPBLU-LBPRGKRZSA-N. The full InChI is InChI=1S/C23H21Cl2FN4O2/c1-12(19-17(24)5-6-18(26)20(19)25)16-10-28-21-15(16)7-13(8-27-21)14-9-29-30(11-14)23(2,3)22(31)32-4/h5-12H,1-4H3,(H,27,28)/t12-/m0/s1.

What are the key properties of methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate?

methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate has a molecular weight of 475.35 g/mol, XLogP of 5.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[4-[3-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]pyrazol-1-yl]-2-methylpropanoate is sourced from PubChem (CID 67362909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).