2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C33H31Cl2FN4O6 — CID 175861094

About 2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 175861094) has the molecular formula C33H31Cl2FN4O6 and a molecular weight of 669.54 g/mol. Its IUPAC name is 2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 175861094
• Molecular Formula: C33H31Cl2FN4O6
• Molecular Weight: 669.54 g/mol
• Exact Mass: 668.16
• IUPAC Name: 2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: C[C@@]1(c2ccc(Cl)cc2F)Oc2cccc(N3CCN(Cc4nc5c(Cl)cc(C(=O)O)cc5n4C[C@@H]4CCO4)[C@@H]4COC[C@@H]43)c2O1
• InChI: InChI=1S/C33H31Cl2FN4O6/c1-33(21-6-5-19(34)13-23(21)36)45-28-4-2-3-24(31(28)46-33)39-9-8-38(26-16-43-17-27(26)39)15-29-37-30-22(35)11-18(32(41)42)12-25(30)40(29)14-20-7-10-44-20/h2-6,11-13,20,26-27H,7-10,14-17H2,1H3,(H,41,42)/t20-,26+,27-,33+/m0/s1
• InChIKey: UVPZNJQUQSKTST-DFOAFIQJSA-N
• XLogP: 5.70
• TPSA: 98.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	669.54
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 175861094) is 2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@@]1(c2ccc(Cl)cc2F)Oc2cccc(N3CCN(Cc4nc5c(Cl)cc(C(=O)O)cc5n4C[C@@H]4CCO4)[C@@H]4COC[C@@H]43)c2O1.

What is the InChIKey of 2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is UVPZNJQUQSKTST-DFOAFIQJSA-N. The full InChI is InChI=1S/C33H31Cl2FN4O6/c1-33(21-6-5-19(34)13-23(21)36)45-28-4-2-3-24(31(28)46-33)39-9-8-38(26-16-43-17-27(26)39)15-29-37-30-22(35)11-18(32(41)42)12-25(30)40(29)14-20-7-10-44-20/h2-6,11-13,20,26-27H,7-10,14-17H2,1H3,(H,41,42)/t20-,26+,27-,33+/m0/s1.

What are the key properties of 2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 669.54 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4aR,7aS)-4-[(2R)-2-(4-chloro-2-fluorophenyl)-2-methyl-1,3-benzodioxol-4-yl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175861094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).