(2S,4R)-N-[[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C24H25F5N4O3S — CID 118019649

About (2S,4R)-N-[[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118019649) has the molecular formula C24H25F5N4O3S and a molecular weight of 544.55 g/mol. Its IUPAC name is (2S,4R)-N-[[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-[[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• PubChem CID: 118019649
• Molecular Formula: C24H25F5N4O3S
• Molecular Weight: 544.55 g/mol
• Exact Mass: 544.16
• IUPAC Name: (2S,4R)-N-[[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
• SMILES: O=C(NCc1cc(N2CCC3(CC2)CC3(F)F)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C24H25F5N4O3S/c25-15-1-3-18(4-2-15)37(35,36)33-13-16(26)9-21(33)22(34)31-11-17-10-20(19(27)12-30-17)32-7-5-23(6-8-32)14-24(23,28)29/h1-4,10,12,16,21H,5-9,11,13-14H2,(H,31,34)/t16-,21+/m1/s1
• InChIKey: GVDCWIWNLLLASC-IERDGZPVSA-N
• XLogP: 3.40
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.55
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-N-[[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118019649) is (2S,4R)-N-[[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-[[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-[[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1cc(N2CCC3(CC2)CC3(F)F)c(F)cn1)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S,4R)-N-[[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

The InChIKey is GVDCWIWNLLLASC-IERDGZPVSA-N. The full InChI is InChI=1S/C24H25F5N4O3S/c25-15-1-3-18(4-2-15)37(35,36)33-13-16(26)9-21(33)22(34)31-11-17-10-20(19(27)12-30-17)32-7-5-23(6-8-32)14-24(23,28)29/h1-4,10,12,16,21H,5-9,11,13-14H2,(H,31,34)/t16-,21+/m1/s1.

What are the key properties of (2S,4R)-N-[[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?

(2S,4R)-N-[[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 544.55 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-[[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).