methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C32H27F2N5O5 — CID 162036463

About methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 162036463) has the molecular formula C32H27F2N5O5 and a molecular weight of 599.59 g/mol. Its IUPAC name is methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 162036463
• Molecular Formula: C32H27F2N5O5
• Molecular Weight: 599.59 g/mol
• Exact Mass: 599.20
• IUPAC Name: methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(Cc2cc(F)c(-c3ccnc(OCc4ccc(C#N)cc4OC)n3)cc2F)nc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C32H27F2N5O5/c1-41-11-10-39-28-14-20(31(40)43-3)6-7-27(28)37-30(39)15-22-13-25(34)23(16-24(22)33)26-8-9-36-32(38-26)44-18-21-5-4-19(17-35)12-29(21)42-2/h4-9,12-14,16H,10-11,15,18H2,1-3H3
• InChIKey: ADAYCCMSUODCEM-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 121.38 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.59
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 162036463) is methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2cc(F)c(-c3ccnc(OCc4ccc(C#N)cc4OC)n3)cc2F)nc2ccc(C(=O)OC)cc21.

What is the InChIKey of methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is ADAYCCMSUODCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27F2N5O5/c1-41-11-10-39-28-14-20(31(40)43-3)6-7-27(28)37-30(39)15-22-13-25(34)23(16-24(22)33)26-8-9-36-32(38-26)44-18-21-5-4-19(17-35)12-29(21)42-2/h4-9,12-14,16H,10-11,15,18H2,1-3H3.

What are the key properties of methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 599.59 g/mol, XLogP of 5.25, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[2-[(4-cyano-2-methoxyphenyl)methoxy]pyrimidin-4-yl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 162036463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).