(2S,5S)-N-[[2-(3,3-difluoropiperidin-1-yl)-5-fluoro-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

C23H26F4N4O3S — CID 139564032

About (2S,5S)-N-[[2-(3,3-difluoropiperidin-1-yl)-5-fluoro-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide

(2S,5S)-N-[[2-(3,3-difluoropiperidin-1-yl)-5-fluoro-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (PubChem CID 139564032) has the molecular formula C23H26F4N4O3S and a molecular weight of 514.55 g/mol. Its IUPAC name is (2S,5S)-N-[[2-(3,3-difluoropiperidin-1-yl)-5-fluoro-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5S)-N-[[2-(3,3-difluoropiperidin-1-yl)-5-fluoro-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 139564032
• Molecular Formula: C23H26F4N4O3S
• Molecular Weight: 514.55 g/mol
• Exact Mass: 514.17
• IUPAC Name: (2S,5S)-N-[[2-(3,3-difluoropiperidin-1-yl)-5-fluoro-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide
• SMILES: C[C@H]1CC[C@@H](C(=O)NCc2cc(N3CCCC(F)(F)C3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1
• InChI: InChI=1S/C23H26F4N4O3S/c1-15-3-8-20(31(15)35(33,34)18-6-4-17(24)5-7-18)22(32)29-12-16-11-21(28-13-19(16)25)30-10-2-9-23(26,27)14-30/h4-7,11,13,15,20H,2-3,8-10,12,14H2,1H3,(H,29,32)/t15-,20-/m0/s1
• InChIKey: NJJNBXDIHNPALG-YWZLYKJASA-N
• XLogP: 3.45
• TPSA: 82.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.55
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-N-[[2-(3,3-difluoropiperidin-1-yl)-5-fluoro-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,5S)-N-[[2-(3,3-difluoropiperidin-1-yl)-5-fluoro-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide (CID 139564032) is (2S,5S)-N-[[2-(3,3-difluoropiperidin-1-yl)-5-fluoro-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,5S)-N-[[2-(3,3-difluoropiperidin-1-yl)-5-fluoro-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,5S)-N-[[2-(3,3-difluoropiperidin-1-yl)-5-fluoro-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is C[C@H]1CC[C@@H](C(=O)NCc2cc(N3CCCC(F)(F)C3)ncc2F)N1S(=O)(=O)c1ccc(F)cc1.

What is the InChIKey of (2S,5S)-N-[[2-(3,3-difluoropiperidin-1-yl)-5-fluoro-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

The InChIKey is NJJNBXDIHNPALG-YWZLYKJASA-N. The full InChI is InChI=1S/C23H26F4N4O3S/c1-15-3-8-20(31(15)35(33,34)18-6-4-17(24)5-7-18)22(32)29-12-16-11-21(28-13-19(16)25)30-10-2-9-23(26,27)14-30/h4-7,11,13,15,20H,2-3,8-10,12,14H2,1H3,(H,29,32)/t15-,20-/m0/s1.

What are the key properties of (2S,5S)-N-[[2-(3,3-difluoropiperidin-1-yl)-5-fluoro-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide?

(2S,5S)-N-[[2-(3,3-difluoropiperidin-1-yl)-5-fluoro-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide has a molecular weight of 514.55 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5S)-N-[[2-(3,3-difluoropiperidin-1-yl)-5-fluoro-4-pyridinyl]methyl]-1-(4-fluorophenyl)sulfonyl-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 139564032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).