5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide

C21H14Cl2F2N6O — CID 166462855

About 5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide

5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide (PubChem CID 166462855) has the molecular formula C21H14Cl2F2N6O and a molecular weight of 475.29 g/mol. Its IUPAC name is 5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide.

Molecular Properties

• Compound Name: 5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide
• PubChem CID: 166462855
• Molecular Formula: C21H14Cl2F2N6O
• Molecular Weight: 475.29 g/mol
• Exact Mass: 474.06
• IUPAC Name: 5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide
• SMILES: CNc1cc(F)ccc1-c1cc(F)c(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cc1Cl
• InChI: InChI=1S/C21H14Cl2F2N6O/c1-26-19-6-11(24)2-3-13(19)14-9-18(25)15(8-16(14)22)21(32)30-12-7-17(23)20(27-10-12)31-28-4-5-29-31/h2-10,26H,1H3,(H,30,32)
• InChIKey: TUFRNIGSGCKOMZ-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.29
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide?

The IUPAC name of 5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide (CID 166462855) is 5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide.

What is the SMILES notation for 5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide?

The canonical SMILES for 5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide is CNc1cc(F)ccc1-c1cc(F)c(C(=O)Nc2cnc(-n3nccn3)c(Cl)c2)cc1Cl.

What is the InChIKey of 5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide?

The InChIKey is TUFRNIGSGCKOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14Cl2F2N6O/c1-26-19-6-11(24)2-3-13(19)14-9-18(25)15(8-16(14)22)21(32)30-12-7-17(23)20(27-10-12)31-28-4-5-29-31/h2-10,26H,1H3,(H,30,32).

What are the key properties of 5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide?

5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide has a molecular weight of 475.29 g/mol, XLogP of 5.21, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-[5-chloro-6-(triazol-2-yl)-3-pyridinyl]-2-fluoro-4-[4-fluoro-2-(methylamino)phenyl]benzamide is sourced from PubChem (CID 166462855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).