2-[(2S)-1-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]pyrrolidin-2-yl]propanoic acid

C24H25F3N4O5S — CID 68773421

About 2-[(2S)-1-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]pyrrolidin-2-yl]propanoic acid

2-[(2S)-1-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]pyrrolidin-2-yl]propanoic acid (PubChem CID 68773421) has the molecular formula C24H25F3N4O5S and a molecular weight of 538.55 g/mol. Its IUPAC name is 2-[(2S)-1-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]pyrrolidin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 2-[(2S)-1-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]pyrrolidin-2-yl]propanoic acid
• PubChem CID: 68773421
• Molecular Formula: C24H25F3N4O5S
• Molecular Weight: 538.55 g/mol
• Exact Mass: 538.15
• IUPAC Name: 2-[(2S)-1-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]pyrrolidin-2-yl]propanoic acid
• SMILES: Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N1CCC[C@H]1C(C)C(=O)O
• InChI: InChI=1S/C24H25F3N4O5S/c1-14-17(28-10-9-20(14)36-13-24(25,26)27)12-37(35)22-29-16-6-3-4-7-19(16)31(22)23(34)30-11-5-8-18(30)15(2)21(32)33/h3-4,6-7,9-10,15,18H,5,8,11-13H2,1-2H3,(H,32,33)/t15?,18-,37+/m0/s1
• InChIKey: YXQVTFDORVTNSD-IOZGOUHMSA-N
• XLogP: 4.14
• TPSA: 114.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.55
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]pyrrolidin-2-yl]propanoic acid?

The IUPAC name of 2-[(2S)-1-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]pyrrolidin-2-yl]propanoic acid (CID 68773421) is 2-[(2S)-1-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]pyrrolidin-2-yl]propanoic acid.

What is the SMILES notation for 2-[(2S)-1-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]pyrrolidin-2-yl]propanoic acid?

The canonical SMILES for 2-[(2S)-1-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]pyrrolidin-2-yl]propanoic acid is Cc1c(OCC(F)(F)F)ccnc1C[S@@](=O)c1nc2ccccc2n1C(=O)N1CCC[C@H]1C(C)C(=O)O.

What is the InChIKey of 2-[(2S)-1-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]pyrrolidin-2-yl]propanoic acid?

The InChIKey is YXQVTFDORVTNSD-IOZGOUHMSA-N. The full InChI is InChI=1S/C24H25F3N4O5S/c1-14-17(28-10-9-20(14)36-13-24(25,26)27)12-37(35)22-29-16-6-3-4-7-19(16)31(22)23(34)30-11-5-8-18(30)15(2)21(32)33/h3-4,6-7,9-10,15,18H,5,8,11-13H2,1-2H3,(H,32,33)/t15?,18-,37+/m0/s1.

What are the key properties of 2-[(2S)-1-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]pyrrolidin-2-yl]propanoic acid?

2-[(2S)-1-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]pyrrolidin-2-yl]propanoic acid has a molecular weight of 538.55 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S)-1-[2-[(R)-[3-methyl-4-(2,2,2-trifluoroethoxy)-2-pyridinyl]methylsulfinyl]benzimidazole-1-carbonyl]pyrrolidin-2-yl]propanoic acid is sourced from PubChem (CID 68773421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).