2,4-difluoro-N-[5-(8-fluoro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

C26H22F6N6O5S — CID 175875952

About 2,4-difluoro-N-[5-(8-fluoro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid

2,4-difluoro-N-[5-(8-fluoro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (PubChem CID 175875952) has the molecular formula C26H22F6N6O5S and a molecular weight of 644.55 g/mol. Its IUPAC name is 2,4-difluoro-N-[5-(8-fluoro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 2,4-difluoro-N-[5-(8-fluoro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• PubChem CID: 175875952
• Molecular Formula: C26H22F6N6O5S
• Molecular Weight: 644.55 g/mol
• Exact Mass: 644.13
• IUPAC Name: 2,4-difluoro-N-[5-(8-fluoro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid
• SMILES: COc1ncc(-c2cc(F)c3ncnc(N4CCNCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H21F3N6O3S.C2HF3O2/c1-36-24-20(32-37(34,35)21-3-2-16(25)11-18(21)26)10-15(12-29-24)14-8-17-22(19(27)9-14)30-13-31-23(17)33-6-4-28-5-7-33;3-2(4,5)1(6)7/h2-3,8-13,28,32H,4-7H2,1H3;(H,6,7)
• InChIKey: JRJITGNTWMMAHA-UHFFFAOYSA-N
• XLogP: 3.96
• TPSA: 146.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.55
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[5-(8-fluoro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 2,4-difluoro-N-[5-(8-fluoro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid (CID 175875952) is 2,4-difluoro-N-[5-(8-fluoro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 2,4-difluoro-N-[5-(8-fluoro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 2,4-difluoro-N-[5-(8-fluoro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is COc1ncc(-c2cc(F)c3ncnc(N4CCNCC4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.O=C(O)C(F)(F)F.

What is the InChIKey of 2,4-difluoro-N-[5-(8-fluoro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

The InChIKey is JRJITGNTWMMAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F3N6O3S.C2HF3O2/c1-36-24-20(32-37(34,35)21-3-2-16(25)11-18(21)26)10-15(12-29-24)14-8-17-22(19(27)9-14)30-13-31-23(17)33-6-4-28-5-7-33;3-2(4,5)1(6)7/h2-3,8-13,28,32H,4-7H2,1H3;(H,6,7).

What are the key properties of 2,4-difluoro-N-[5-(8-fluoro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid?

2,4-difluoro-N-[5-(8-fluoro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid has a molecular weight of 644.55 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-difluoro-N-[5-(8-fluoro-4-piperazin-1-ylquinazolin-6-yl)-2-methoxy-3-pyridinyl]benzenesulfonamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175875952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).