(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

C26H29F5N4O3S — CID 118019947

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019947) has the molecular formula C26H29F5N4O3S and a molecular weight of 572.60 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
• PubChem CID: 118019947
• Molecular Formula: C26H29F5N4O3S
• Molecular Weight: 572.60 g/mol
• Exact Mass: 572.19
• IUPAC Name: (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
• SMILES: Cc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1N1C2CCC1CC(C(F)(F)F)C2
• InChI: InChI=1S/C26H29F5N4O3S/c1-15-12-32-19(11-23(15)35-20-4-5-21(35)9-16(8-20)26(29,30)31)13-33-25(36)24-10-18(28)14-34(24)39(37,38)22-6-2-17(27)3-7-22/h2-3,6-7,11-12,16,18,20-21,24H,4-5,8-10,13-14H2,1H3,(H,33,36)/t16?,18-,20?,21?,24+/m1/s1
• InChIKey: KRDOIEIMAHJKFW-KKWUEIBZSA-N
• XLogP: 4.26
• TPSA: 82.61 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	572.60
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 118019947) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is Cc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1N1C2CCC1CC(C(F)(F)F)C2.

What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?

The InChIKey is KRDOIEIMAHJKFW-KKWUEIBZSA-N. The full InChI is InChI=1S/C26H29F5N4O3S/c1-15-12-32-19(11-23(15)35-20-4-5-21(35)9-16(8-20)26(29,30)31)13-33-25(36)24-10-18(28)14-34(24)39(37,38)22-6-2-17(27)3-7-22/h2-3,6-7,11-12,16,18,20-21,24H,4-5,8-10,13-14H2,1H3,(H,33,36)/t16?,18-,20?,21?,24+/m1/s1.

What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 572.60 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methyl-4-[3-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).