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

C29H27F2N5O4S — CID 171433875

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

2-[[4-[5-fluoro-6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid (PubChem CID 171433875) has the molecular formula C29H27F2N5O4S and a molecular weight of 579.63 g/mol. Its IUPAC name is 2-[[4-[5-fluoro-6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[5-fluoro-6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
• PubChem CID: 171433875
• Molecular Formula: C29H27F2N5O4S
• Molecular Weight: 579.63 g/mol
• Exact Mass: 579.18
• IUPAC Name: 2-[[4-[5-fluoro-6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid
• SMILES: [C-]#[N+]c1ccc(COc2nc(C3CCN(Cc4nc5sc(C(=O)O)cc5n4CC4CCO4)CC3)ccc2F)c(F)c1
• InChI: InChI=1S/C29H27F2N5O4S/c1-32-19-3-2-18(22(31)12-19)16-40-27-21(30)4-5-23(33-27)17-6-9-35(10-7-17)15-26-34-28-24(13-25(41-28)29(37)38)36(26)14-20-8-11-39-20/h2-5,12-13,17,20H,6-11,14-16H2,(H,37,38)
• InChIKey: ZCJACGMMNKXUSI-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 94.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.63
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[5-fluoro-6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid (CID 171433875) is 2-[[4-[5-fluoro-6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(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-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[5-fluoro-6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid is [C-]#[N+]c1ccc(COc2nc(C3CCN(Cc4nc5sc(C(=O)O)cc5n4CC4CCO4)CC3)ccc2F)c(F)c1.

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

The InChIKey is ZCJACGMMNKXUSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F2N5O4S/c1-32-19-3-2-18(22(31)12-19)16-40-27-21(30)4-5-23(33-27)17-6-9-35(10-7-17)15-26-34-28-24(13-25(41-28)29(37)38)36(26)14-20-8-11-39-20/h2-5,12-13,17,20H,6-11,14-16H2,(H,37,38).

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

2-[[4-[5-fluoro-6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid has a molecular weight of 579.63 g/mol, XLogP of 5.77, 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-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-1-yl]methyl]-1-(oxetan-2-ylmethyl)thieno[2,3-d]imidazole-5-carboxylic acid is sourced from PubChem (CID 171433875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).