5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide

C23H18F4N4O4S — CID 148717404

About 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide

5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide (PubChem CID 148717404) has the molecular formula C23H18F4N4O4S and a molecular weight of 522.48 g/mol. Its IUPAC name is 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide.

Molecular Properties

• Compound Name: 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide
• PubChem CID: 148717404
• Molecular Formula: C23H18F4N4O4S
• Molecular Weight: 522.48 g/mol
• Exact Mass: 522.10
• IUPAC Name: 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide
• SMILES: C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1
• InChI: InChI=1S/C23H18F4N4O4S/c1-13(31-36(33,34)22-9-15-8-16(24)3-6-20(15)35-22)19(32)5-4-17-10-18(30-12-29-17)14-2-7-21(28-11-14)23(25,26)27/h2-3,6-13,31H,4-5H2,1H3/t13-/m0/s1
• InChIKey: NYJXQOQGHZFGEA-ZDUSSCGKSA-N
• XLogP: 4.31
• TPSA: 115.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.48
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide?

The IUPAC name of 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide (CID 148717404) is 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide.

What is the SMILES notation for 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide?

The canonical SMILES for 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide is C[C@H](NS(=O)(=O)c1cc2cc(F)ccc2o1)C(=O)CCc1cc(-c2ccc(C(F)(F)F)nc2)ncn1.

What is the InChIKey of 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide?

The InChIKey is NYJXQOQGHZFGEA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C23H18F4N4O4S/c1-13(31-36(33,34)22-9-15-8-16(24)3-6-20(15)35-22)19(32)5-4-17-10-18(30-12-29-17)14-2-7-21(28-11-14)23(25,26)27/h2-3,6-13,31H,4-5H2,1H3/t13-/m0/s1.

What are the key properties of 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide?

5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide has a molecular weight of 522.48 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-N-[(2S)-3-oxo-5-[6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]pentan-2-yl]-1-benzofuran-2-sulfonamide is sourced from PubChem (CID 148717404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).