N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid

C₅₄H₅₀BClN₈O₆S₂ — CID 160947164

About N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid

N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid (PubChem CID 160947164) has the molecular formula C₅₄H₅₀BClN₈O₆S₂ and a molecular weight of 1017.44 g/mol. Its IUPAC name is N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid.

Molecular Properties

• Compound Name: N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid
• PubChem CID: 160947164
• Molecular Formula: C₅₄H₅₀BClN₈O₆S₂
• Molecular Weight: 1017.44 g/mol
• Exact Mass: 1016.31
• IUPAC Name: N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid
• SMILES: CS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.OB(O)c1ccccc1
• InChI: InChI=1S/C27H24N4O2S.C21H19ClN4O2S.C6H7BO2/c1-34(32,33)19-21-14-23(18-28-16-21)25-15-26(29-17-20-8-4-2-5-9-20)27-24(12-13-31(27)30-25)22-10-6-3-7-11-22;1-29(27,28)14-16-9-17(13-23-11-16)19-10-20(21-18(22)7-8-26(21)25-19)24-12-15-5-3-2-4-6-15;8-7(9)6-4-2-1-3-5-6/h2-16,18,29H,17,19H2,1H3;2-11,13,24H,12,14H2,1H3;1-5,8-9H
• InChIKey: SVGRLGUWSSHYGE-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 193.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1017.44
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid?

The IUPAC name of N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid (CID 160947164) is N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid.

What is the SMILES notation for N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid?

The canonical SMILES for N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid is CS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(-c4ccccc4)ccn3n2)c1.CS(=O)(=O)Cc1cncc(-c2cc(NCc3ccccc3)c3c(Cl)ccn3n2)c1.OB(O)c1ccccc1.

What is the InChIKey of N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid?

The InChIKey is SVGRLGUWSSHYGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O2S.C21H19ClN4O2S.C6H7BO2/c1-34(32,33)19-21-14-23(18-28-16-21)25-15-26(29-17-20-8-4-2-5-9-20)27-24(12-13-31(27)30-25)22-10-6-3-7-11-22;1-29(27,28)14-16-9-17(13-23-11-16)19-10-20(21-18(22)7-8-26(21)25-19)24-12-15-5-3-2-4-6-15;8-7(9)6-4-2-1-3-5-6/h2-16,18,29H,17,19H2,1H3;2-11,13,24H,12,14H2,1H3;1-5,8-9H.

What are the key properties of N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid?

N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid has a molecular weight of 1017.44 g/mol, XLogP of 8.79, 14 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-benzyl-5-chloro-2-[5-(methylsulfonylmethyl)-3-pyridinyl]pyrrolo[1,2-b]pyridazin-4-amine;N-benzyl-2-[5-(methylsulfonylmethyl)-3-pyridinyl]-5-phenylpyrrolo[1,2-b]pyridazin-4-amine;phenylboronic acid is sourced from PubChem (CID 160947164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 160947164 — identifiers, structure, computed properties (public domain)

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