2-[[(4aS,7aR)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[2-(2-methylimidazol-1-yl)ethyl]benzimidazole-5-carboxylic acid

C33H32Cl2FN7O4 — CID 177099547

About 2-[[(4aS,7aR)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[2-(2-methylimidazol-1-yl)ethyl]benzimidazole-5-carboxylic acid

2-[[(4aS,7aR)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[2-(2-methylimidazol-1-yl)ethyl]benzimidazole-5-carboxylic acid (PubChem CID 177099547) has the molecular formula C33H32Cl2FN7O4 and a molecular weight of 680.57 g/mol. Its IUPAC name is 2-[[(4aS,7aR)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[2-(2-methylimidazol-1-yl)ethyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(4aS,7aR)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[2-(2-methylimidazol-1-yl)ethyl]benzimidazole-5-carboxylic acid
• PubChem CID: 177099547
• Molecular Formula: C33H32Cl2FN7O4
• Molecular Weight: 680.57 g/mol
• Exact Mass: 679.19
• IUPAC Name: 2-[[(4aS,7aR)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[2-(2-methylimidazol-1-yl)ethyl]benzimidazole-5-carboxylic acid
• SMILES: Cc1nccn1CCn1c(CN2CCN(c3cccc(OCc4ccc(Cl)cc4F)n3)[C@@H]3COC[C@@H]32)nc2c(Cl)cc(C(=O)O)cc21
• InChI: InChI=1S/C33H32Cl2FN7O4/c1-20-37-7-8-40(20)9-11-42-26-14-22(33(44)45)13-24(35)32(26)39-30(42)16-41-10-12-43(28-19-46-18-27(28)41)29-3-2-4-31(38-29)47-17-21-5-6-23(34)15-25(21)36/h2-8,13-15,27-28H,9-12,16-19H2,1H3,(H,44,45)/t27-,28+/m0/s1
• InChIKey: AXVQLIMIZBOUPF-WUFINQPMSA-N
• XLogP: 5.45
• TPSA: 110.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.57
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[(4aS,7aR)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[2-(2-methylimidazol-1-yl)ethyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(4aS,7aR)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[2-(2-methylimidazol-1-yl)ethyl]benzimidazole-5-carboxylic acid (CID 177099547) is 2-[[(4aS,7aR)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[2-(2-methylimidazol-1-yl)ethyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(4aS,7aR)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[2-(2-methylimidazol-1-yl)ethyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(4aS,7aR)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[2-(2-methylimidazol-1-yl)ethyl]benzimidazole-5-carboxylic acid is Cc1nccn1CCn1c(CN2CCN(c3cccc(OCc4ccc(Cl)cc4F)n3)[C@@H]3COC[C@@H]32)nc2c(Cl)cc(C(=O)O)cc21.

What is the InChIKey of 2-[[(4aS,7aR)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[2-(2-methylimidazol-1-yl)ethyl]benzimidazole-5-carboxylic acid?

The InChIKey is AXVQLIMIZBOUPF-WUFINQPMSA-N. The full InChI is InChI=1S/C33H32Cl2FN7O4/c1-20-37-7-8-40(20)9-11-42-26-14-22(33(44)45)13-24(35)32(26)39-30(42)16-41-10-12-43(28-19-46-18-27(28)41)29-3-2-4-31(38-29)47-17-21-5-6-23(34)15-25(21)36/h2-8,13-15,27-28H,9-12,16-19H2,1H3,(H,44,45)/t27-,28+/m0/s1.

What are the key properties of 2-[[(4aS,7aR)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[2-(2-methylimidazol-1-yl)ethyl]benzimidazole-5-carboxylic acid?

2-[[(4aS,7aR)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[2-(2-methylimidazol-1-yl)ethyl]benzimidazole-5-carboxylic acid has a molecular weight of 680.57 g/mol, XLogP of 5.45, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(4aS,7aR)-4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,3,4a,5,7,7a-hexahydrofuro[3,4-b]pyrazin-1-yl]methyl]-7-chloro-3-[2-(2-methylimidazol-1-yl)ethyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 177099547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).