2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid

C33H29F3N4O3 — CID 170070444

About 2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid

2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 170070444) has the molecular formula C33H29F3N4O3 and a molecular weight of 586.61 g/mol. Its IUPAC name is 2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 170070444
• Molecular Formula: C33H29F3N4O3
• Molecular Weight: 586.61 g/mol
• Exact Mass: 586.22
• IUPAC Name: 2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid
• SMILES: CCC1(Cn2c(Cc3c(F)cc(-c4ccnc(OCc5ccc(C)cc5F)n4)cc3F)nc3ccc(C(=O)O)cc32)CC1
• InChI: InChI=1S/C33H29F3N4O3/c1-3-33(9-10-33)18-40-29-15-20(31(41)42)6-7-28(29)38-30(40)16-23-25(35)13-22(14-26(23)36)27-8-11-37-32(39-27)43-17-21-5-4-19(2)12-24(21)34/h4-8,11-15H,3,9-10,16-18H2,1-2H3,(H,41,42)
• InChIKey: RTTSJNKYBYOGIP-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 90.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.61
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid (CID 170070444) is 2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid is CCC1(Cn2c(Cc3c(F)cc(-c4ccnc(OCc5ccc(C)cc5F)n4)cc3F)nc3ccc(C(=O)O)cc32)CC1.

What is the InChIKey of 2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid?

The InChIKey is RTTSJNKYBYOGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29F3N4O3/c1-3-33(9-10-33)18-40-29-15-20(31(41)42)6-7-28(29)38-30(40)16-23-25(35)13-22(14-26(23)36)27-8-11-37-32(39-27)43-17-21-5-4-19(2)12-24(21)34/h4-8,11-15H,3,9-10,16-18H2,1-2H3,(H,41,42).

What are the key properties of 2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid?

2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 586.61 g/mol, XLogP of 7.28, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2,6-difluoro-4-[2-[(2-fluoro-4-methylphenyl)methoxy]pyrimidin-4-yl]phenyl]methyl]-3-[(1-ethylcyclopropyl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170070444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).