2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide

C18H9Cl2F2N3O3 — CID 54576451

About 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide

2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide (PubChem CID 54576451) has the molecular formula C18H9Cl2F2N3O3 and a molecular weight of 424.19 g/mol. Its IUPAC name is 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide
• PubChem CID: 54576451
• Molecular Formula: C18H9Cl2F2N3O3
• Molecular Weight: 424.19 g/mol
• Exact Mass: 423.00
• IUPAC Name: 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide
• SMILES: O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cccnc1Cl
• InChI: InChI=1S/C18H9Cl2F2N3O3/c19-12-7-14-13(27-18(21,22)28-14)6-11(12)9-3-4-15(24-8-9)25-17(26)10-2-1-5-23-16(10)20/h1-8H,(H,24,25,26)
• InChIKey: JHEQBKJQDPKKIO-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 73.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.19
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide?

The IUPAC name of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide (CID 54576451) is 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide?

The canonical SMILES for 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide is O=C(Nc1ccc(-c2cc3c(cc2Cl)OC(F)(F)O3)cn1)c1cccnc1Cl.

What is the InChIKey of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide?

The InChIKey is JHEQBKJQDPKKIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9Cl2F2N3O3/c19-12-7-14-13(27-18(21,22)28-14)6-11(12)9-3-4-15(24-8-9)25-17(26)10-2-1-5-23-16(10)20/h1-8H,(H,24,25,26).

What are the key properties of 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide?

2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide has a molecular weight of 424.19 g/mol, XLogP of 5.02, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[5-(6-chloro-2,2-difluoro-1,3-benzodioxol-5-yl)-2-pyridinyl]pyridine-3-carboxamide is sourced from PubChem (CID 54576451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).