N-[2-chloro-5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]methanesulfonamide

C21H13Cl2FN6O2S — CID 137370797

About N-[2-chloro-5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]methanesulfonamide

N-[2-chloro-5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]methanesulfonamide (PubChem CID 137370797) has the molecular formula C21H13Cl2FN6O2S and a molecular weight of 503.35 g/mol. Its IUPAC name is N-[2-chloro-5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-chloro-5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]methanesulfonamide
• PubChem CID: 137370797
• Molecular Formula: C21H13Cl2FN6O2S
• Molecular Weight: 503.35 g/mol
• Exact Mass: 502.02
• IUPAC Name: N-[2-chloro-5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1cc(-c2ccc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3n2)cnc1Cl
• InChI: InChI=1S/C21H13Cl2FN6O2S/c1-33(31,32)30-18-6-11(9-27-21(18)23)16-4-5-17-20(29-16)19(12(8-25)10-26-17)28-13-2-3-15(24)14(22)7-13/h2-7,9-10,30H,1H3,(H,26,28)
• InChIKey: AGWKISAWBDBSOP-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 120.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.35
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]methanesulfonamide?

The IUPAC name of N-[2-chloro-5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]methanesulfonamide (CID 137370797) is N-[2-chloro-5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]methanesulfonamide.

What is the SMILES notation for N-[2-chloro-5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]methanesulfonamide?

The canonical SMILES for N-[2-chloro-5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]methanesulfonamide is CS(=O)(=O)Nc1cc(-c2ccc3ncc(C#N)c(Nc4ccc(F)c(Cl)c4)c3n2)cnc1Cl.

What is the InChIKey of N-[2-chloro-5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]methanesulfonamide?

The InChIKey is AGWKISAWBDBSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2FN6O2S/c1-33(31,32)30-18-6-11(9-27-21(18)23)16-4-5-17-20(29-16)19(12(8-25)10-26-17)28-13-2-3-15(24)14(22)7-13/h2-7,9-10,30H,1H3,(H,26,28).

What are the key properties of N-[2-chloro-5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]methanesulfonamide?

N-[2-chloro-5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]methanesulfonamide has a molecular weight of 503.35 g/mol, XLogP of 5.12, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-chloro-5-[8-(3-chloro-4-fluoroanilino)-7-cyano-1,5-naphthyridin-2-yl]-3-pyridinyl]methanesulfonamide is sourced from PubChem (CID 137370797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).