2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

C30H26ClF2N5O5 — CID 169178197

About 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 169178197) has the molecular formula C30H26ClF2N5O5 and a molecular weight of 610.02 g/mol. Its IUPAC name is 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 169178197
• Molecular Formula: C30H26ClF2N5O5
• Molecular Weight: 610.02 g/mol
• Exact Mass: 609.16
• IUPAC Name: 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: COCCn1c(CC2CC=C(c3ncc(F)c(OCc4ccc(Cl)c5cc(F)oc45)n3)CC2)nc2ccc(C(=O)O)nc21
• InChI: InChI=1S/C30H26ClF2N5O5/c1-41-11-10-38-25(35-22-8-9-23(30(39)40)36-28(22)38)12-16-2-4-17(5-3-16)27-34-14-21(32)29(37-27)42-15-18-6-7-20(31)19-13-24(33)43-26(18)19/h4,6-9,13-14,16H,2-3,5,10-12,15H2,1H3,(H,39,40)
• InChIKey: WOEOHTXGXSWTFO-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 125.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.02
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid (CID 169178197) is 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is COCCn1c(CC2CC=C(c3ncc(F)c(OCc4ccc(Cl)c5cc(F)oc45)n3)CC2)nc2ccc(C(=O)O)nc21.

What is the InChIKey of 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is WOEOHTXGXSWTFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26ClF2N5O5/c1-41-11-10-38-25(35-22-8-9-23(30(39)40)36-28(22)38)12-16-2-4-17(5-3-16)27-34-14-21(32)29(37-27)42-15-18-6-7-20(31)19-13-24(33)43-26(18)19/h4,6-9,13-14,16H,2-3,5,10-12,15H2,1H3,(H,39,40).

What are the key properties of 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 610.02 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[4-[(4-chloro-2-fluoro-1-benzofuran-7-yl)methoxy]-5-fluoropyrimidin-2-yl]cyclohex-3-en-1-yl]methyl]-3-(2-methoxyethyl)imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 169178197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).