methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

C31H28FN5O6 — CID 161269640

About methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate

methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (PubChem CID 161269640) has the molecular formula C31H28FN5O6 and a molecular weight of 585.59 g/mol. Its IUPAC name is methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• PubChem CID: 161269640
• Molecular Formula: C31H28FN5O6
• Molecular Weight: 585.59 g/mol
• Exact Mass: 585.20
• IUPAC Name: methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate
• SMILES: COCCn1c(Cc2ccc(-c3cccc(OCn4ccc(C(N)=O)cc4=O)n3)cc2F)nc2ccc(C(=O)OC)cc21
• InChI: InChI=1S/C31H28FN5O6/c1-41-13-12-37-26-15-22(31(40)42-2)8-9-25(26)34-27(37)16-19-6-7-20(14-23(19)32)24-4-3-5-28(35-24)43-18-36-11-10-21(30(33)39)17-29(36)38/h3-11,14-15,17H,12-13,16,18H2,1-2H3,(H2,33,39)
• InChIKey: QOLLMLPBPWVOMX-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 140.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.59
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The IUPAC name of methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate (CID 161269640) is methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate.

What is the SMILES notation for methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The canonical SMILES for methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is COCCn1c(Cc2ccc(-c3cccc(OCn4ccc(C(N)=O)cc4=O)n3)cc2F)nc2ccc(C(=O)OC)cc21.

What is the InChIKey of methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

The InChIKey is QOLLMLPBPWVOMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN5O6/c1-41-13-12-37-26-15-22(31(40)42-2)8-9-25(26)34-27(37)16-19-6-7-20(14-23(19)32)24-4-3-5-28(35-24)43-18-36-11-10-21(30(33)39)17-29(36)38/h3-11,14-15,17H,12-13,16,18H2,1-2H3,(H2,33,39).

What are the key properties of methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate?

methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate has a molecular weight of 585.59 g/mol, XLogP of 3.56, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[[4-[6-[(4-carbamoyl-2-oxo-1-pyridinyl)methoxy]-2-pyridinyl]-2-fluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylate is sourced from PubChem (CID 161269640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).