[4-[4-[1-[1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid

C24H24BCl2FN6O — CID 76815122

About [4-[4-[1-[1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid

[4-[4-[1-[1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid (PubChem CID 76815122) has the molecular formula C24H24BCl2FN6O and a molecular weight of 513.21 g/mol. Its IUPAC name is [4-[4-[1-[1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid.

Molecular Properties

• Compound Name: [4-[4-[1-[1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid
• PubChem CID: 76815122
• Molecular Formula: C24H24BCl2FN6O
• Molecular Weight: 513.21 g/mol
• Exact Mass: 512.15
• IUPAC Name: [4-[4-[1-[1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid
• SMILES: CB(O)N1CCC(n2cc(-c3cnc4ccn(N=C(C)c5c(Cl)ccc(F)c5Cl)c4c3)cn2)CC1
• InChI: InChI=1S/C24H24BCl2FN6O/c1-15(23-19(26)3-4-20(28)24(23)27)31-33-10-7-21-22(33)11-16(12-29-21)17-13-30-34(14-17)18-5-8-32(9-6-18)25(2)35/h3-4,7,10-14,18,35H,5-6,8-9H2,1-2H3
• InChIKey: UGCJXOUKJGQZIS-UHFFFAOYSA-N
• XLogP: 5.37
• TPSA: 71.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.21
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[1-[1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid?

The IUPAC name of [4-[4-[1-[1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid (CID 76815122) is [4-[4-[1-[1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid.

What is the SMILES notation for [4-[4-[1-[1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid?

The canonical SMILES for [4-[4-[1-[1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid is CB(O)N1CCC(n2cc(-c3cnc4ccn(N=C(C)c5c(Cl)ccc(F)c5Cl)c4c3)cn2)CC1.

What is the InChIKey of [4-[4-[1-[1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid?

The InChIKey is UGCJXOUKJGQZIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BCl2FN6O/c1-15(23-19(26)3-4-20(28)24(23)27)31-33-10-7-21-22(33)11-16(12-29-21)17-13-30-34(14-17)18-5-8-32(9-6-18)25(2)35/h3-4,7,10-14,18,35H,5-6,8-9H2,1-2H3.

What are the key properties of [4-[4-[1-[1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid?

[4-[4-[1-[1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid has a molecular weight of 513.21 g/mol, XLogP of 5.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[1-[1-(2,6-dichloro-3-fluorophenyl)ethylideneamino]pyrrolo[3,2-b]pyridin-6-yl]pyrazol-1-yl]piperidin-1-yl]-methylborinic acid is sourced from PubChem (CID 76815122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).