2-[[4-[6-[[4-[(Z)-1-amino-3-(pyridin-3-ylmethylimino)prop-1-en-2-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

C39H33F3N6O4 — CID 166087973

About 2-[[4-[6-[[4-[(Z)-1-amino-3-(pyridin-3-ylmethylimino)prop-1-en-2-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[[4-[(Z)-1-amino-3-(pyridin-3-ylmethylimino)prop-1-en-2-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (PubChem CID 166087973) has the molecular formula C39H33F3N6O4 and a molecular weight of 706.73 g/mol. Its IUPAC name is 2-[[4-[6-[[4-[(Z)-1-amino-3-(pyridin-3-ylmethylimino)prop-1-en-2-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[4-[(Z)-1-amino-3-(pyridin-3-ylmethylimino)prop-1-en-2-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 166087973
• Molecular Formula: C39H33F3N6O4
• Molecular Weight: 706.73 g/mol
• Exact Mass: 706.25
• IUPAC Name: 2-[[4-[6-[[4-[(Z)-1-amino-3-(pyridin-3-ylmethylimino)prop-1-en-2-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid
• SMILES: COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C(=C/N)/C=N/Cc5cccnc5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21
• InChI: InChI=1S/C39H33F3N6O4/c1-51-13-12-48-36-16-26(39(49)50)9-10-35(36)46-37(48)17-28-15-33(42)30(18-32(28)41)34-5-2-6-38(47-34)52-23-27-8-7-25(14-31(27)40)29(19-43)22-45-21-24-4-3-11-44-20-24/h2-11,14-16,18-20,22H,12-13,17,21,23,43H2,1H3,(H,49,50)/b29-19+,45-22+
• InChIKey: LRGNAOIGDZSMKU-DZVKVBPKSA-N
• XLogP: 7.00
• TPSA: 137.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	706.73
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[4-[(Z)-1-amino-3-(pyridin-3-ylmethylimino)prop-1-en-2-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[[4-[(Z)-1-amino-3-(pyridin-3-ylmethylimino)prop-1-en-2-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid (CID 166087973) is 2-[[4-[6-[[4-[(Z)-1-amino-3-(pyridin-3-ylmethylimino)prop-1-en-2-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[[4-[(Z)-1-amino-3-(pyridin-3-ylmethylimino)prop-1-en-2-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[[4-[(Z)-1-amino-3-(pyridin-3-ylmethylimino)prop-1-en-2-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is COCCn1c(Cc2cc(F)c(-c3cccc(OCc4ccc(C(=C/N)/C=N/Cc5cccnc5)cc4F)n3)cc2F)nc2ccc(C(=O)O)cc21.

What is the InChIKey of 2-[[4-[6-[[4-[(Z)-1-amino-3-(pyridin-3-ylmethylimino)prop-1-en-2-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

The InChIKey is LRGNAOIGDZSMKU-DZVKVBPKSA-N. The full InChI is InChI=1S/C39H33F3N6O4/c1-51-13-12-48-36-16-26(39(49)50)9-10-35(36)46-37(48)17-28-15-33(42)30(18-32(28)41)34-5-2-6-38(47-34)52-23-27-8-7-25(14-31(27)40)29(19-43)22-45-21-24-4-3-11-44-20-24/h2-11,14-16,18-20,22H,12-13,17,21,23,43H2,1H3,(H,49,50)/b29-19+,45-22+.

What are the key properties of 2-[[4-[6-[[4-[(Z)-1-amino-3-(pyridin-3-ylmethylimino)prop-1-en-2-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[[4-[(Z)-1-amino-3-(pyridin-3-ylmethylimino)prop-1-en-2-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid has a molecular weight of 706.73 g/mol, XLogP of 7.00, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[4-[(Z)-1-amino-3-(pyridin-3-ylmethylimino)prop-1-en-2-yl]-2-fluorophenyl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(2-methoxyethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166087973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).