(5S,7R)-7-fluoro-4-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide

C25H20F6N4O3S — CID 149197890

About (5S,7R)-7-fluoro-4-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide

(5S,7R)-7-fluoro-4-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 149197890) has the molecular formula C25H20F6N4O3S and a molecular weight of 570.52 g/mol. Its IUPAC name is (5S,7R)-7-fluoro-4-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

• Compound Name: (5S,7R)-7-fluoro-4-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide
• PubChem CID: 149197890
• Molecular Formula: C25H20F6N4O3S
• Molecular Weight: 570.52 g/mol
• Exact Mass: 570.12
• IUPAC Name: (5S,7R)-7-fluoro-4-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide
• SMILES: O=C(NCc1cc(F)cc(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1C[C@@H](F)C2(CC2)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C25H20F6N4O3S/c26-16-1-3-18(4-2-16)39(37,38)35-20(10-21(28)24(35)5-6-24)23(36)34-11-14-7-15(9-17(27)8-14)19-12-33-22(13-32-19)25(29,30)31/h1-4,7-9,12-13,20-21H,5-6,10-11H2,(H,34,36)/t20-,21+/m0/s1
• InChIKey: XECQTASVKPWNHY-LEWJYISDSA-N
• XLogP: 4.39
• TPSA: 92.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.52
LogP ≤ 5	4.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (5S,7R)-7-fluoro-4-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide?

The IUPAC name of (5S,7R)-7-fluoro-4-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide (CID 149197890) is (5S,7R)-7-fluoro-4-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide.

What is the SMILES notation for (5S,7R)-7-fluoro-4-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide?

The canonical SMILES for (5S,7R)-7-fluoro-4-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide is O=C(NCc1cc(F)cc(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1C[C@@H](F)C2(CC2)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (5S,7R)-7-fluoro-4-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide?

The InChIKey is XECQTASVKPWNHY-LEWJYISDSA-N. The full InChI is InChI=1S/C25H20F6N4O3S/c26-16-1-3-18(4-2-16)39(37,38)35-20(10-21(28)24(35)5-6-24)23(36)34-11-14-7-15(9-17(27)8-14)19-12-33-22(13-32-19)25(29,30)31/h1-4,7-9,12-13,20-21H,5-6,10-11H2,(H,34,36)/t20-,21+/m0/s1.

What are the key properties of (5S,7R)-7-fluoro-4-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide?

(5S,7R)-7-fluoro-4-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 570.52 g/mol, XLogP of 4.39, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,7R)-7-fluoro-4-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]-4-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 149197890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).