2-[[4-[5-fluoro-6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid

C29H28F2N4O4S — CID 164970694

About 2-[[4-[5-fluoro-6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid

2-[[4-[5-fluoro-6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid (PubChem CID 164970694) has the molecular formula C29H28F2N4O4S and a molecular weight of 566.63 g/mol. Its IUPAC name is 2-[[4-[5-fluoro-6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-fluoro-6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
• PubChem CID: 164970694
• Molecular Formula: C29H28F2N4O4S
• Molecular Weight: 566.63 g/mol
• Exact Mass: 566.18
• IUPAC Name: 2-[[4-[5-fluoro-6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
• SMILES: Cc1ccc(COc2nc(C3=CCN(Cc4nc5cc(C(=O)O)sc5n4CC4CCO4)CC3)ccc2F)c(F)c1
• InChI: InChI=1S/C29H28F2N4O4S/c1-17-2-3-19(22(31)12-17)16-39-27-21(30)4-5-23(33-27)18-6-9-34(10-7-18)15-26-32-24-13-25(29(36)37)40-28(24)35(26)14-20-8-11-38-20/h2-6,12-13,20H,7-11,14-16H2,1H3,(H,36,37)
• InChIKey: DBURXQIQWFQLSN-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.63
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[5-fluoro-6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[5-fluoro-6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid (CID 164970694) is 2-[[4-[5-fluoro-6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[5-fluoro-6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[5-fluoro-6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid is Cc1ccc(COc2nc(C3=CCN(Cc4nc5cc(C(=O)O)sc5n4CC4CCO4)CC3)ccc2F)c(F)c1.

What is the InChIKey of 2-[[4-[5-fluoro-6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?

The InChIKey is DBURXQIQWFQLSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28F2N4O4S/c1-17-2-3-19(22(31)12-17)16-39-27-21(30)4-5-23(33-27)18-6-9-34(10-7-18)15-26-32-24-13-25(29(36)37)40-28(24)35(26)14-20-8-11-38-20/h2-6,12-13,20H,7-11,14-16H2,1H3,(H,36,37).

What are the key properties of 2-[[4-[5-fluoro-6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?

2-[[4-[5-fluoro-6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 566.63 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[5-fluoro-6-[(2-fluoro-4-methylphenyl)methoxy]-2-pyridinyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 164970694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).