2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane

C35H33ClF3N3O3 — CID 156731515

About 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane (PubChem CID 156731515) has the molecular formula C35H33ClF3N3O3 and a molecular weight of 636.11 g/mol. Its IUPAC name is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane.

Molecular Properties

• Compound Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane
• PubChem CID: 156731515
• Molecular Formula: C35H33ClF3N3O3
• Molecular Weight: 636.11 g/mol
• Exact Mass: 635.22
• IUPAC Name: 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane
• SMILES: CC.CCC1(Cn2c(Cc3cc(F)c(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3F)nc3ccc(C(=O)O)cc32)CC1
• InChI: InChI=1S/C33H27ClF3N3O3.C2H6/c1-2-33(10-11-33)18-40-29-13-19(32(41)42)7-9-28(29)38-30(40)14-21-12-26(37)23(16-25(21)36)27-4-3-5-31(39-27)43-17-20-6-8-22(34)15-24(20)35;1-2/h3-9,12-13,15-16H,2,10-11,14,17-18H2,1H3,(H,41,42);1-2H3
• InChIKey: WZKVDWLROQYBIG-UHFFFAOYSA-N
• XLogP: 9.25
• TPSA: 77.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	636.11
LogP ≤ 5	9.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane?

The IUPAC name of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane (CID 156731515) is 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane.

What is the SMILES notation for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane?

The canonical SMILES for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane is CC.CCC1(Cn2c(Cc3cc(F)c(-c4cccc(OCc5ccc(Cl)cc5F)n4)cc3F)nc3ccc(C(=O)O)cc32)CC1.

What is the InChIKey of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane?

The InChIKey is WZKVDWLROQYBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27ClF3N3O3.C2H6/c1-2-33(10-11-33)18-40-29-13-19(32(41)42)7-9-28(29)38-30(40)14-21-12-26(37)23(16-25(21)36)27-4-3-5-31(39-27)43-17-20-6-8-22(34)15-24(20)35;1-2/h3-9,12-13,15-16H,2,10-11,14,17-18H2,1H3,(H,41,42);1-2H3.

What are the key properties of 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane?

2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane has a molecular weight of 636.11 g/mol, XLogP of 9.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid;ethane is sourced from PubChem (CID 156731515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).