2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C33H32ClFN4O5 — CID 167451412

About 2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 167451412) has the molecular formula C33H32ClFN4O5 and a molecular weight of 622.11 g/mol. Its IUPAC name is 2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 167451412
• Molecular Formula: C33H32ClFN4O5
• Molecular Weight: 622.11 g/mol
• Exact Mass: 621.22
• IUPAC Name: 2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: [2H]C([2H])([2H])Oc1cc(Cl)ccc1[C@@H]1C=C(F)c2cccc(C3CCN(Cc4nc5ccc(C(=O)O)nc5n4C[C@@H]4CCO4)CC3)c2O1
• InChI: InChI=1S/C33H32ClFN4O5/c1-42-28-15-20(34)5-6-24(28)29-16-25(35)23-4-2-3-22(31(23)44-29)19-9-12-38(13-10-19)18-30-36-26-7-8-27(33(40)41)37-32(26)39(30)17-21-11-14-43-21/h2-8,15-16,19,21,29H,9-14,17-18H2,1H3,(H,40,41)/t21-,29-/m0/s1/i1D3
• InChIKey: BTKPXMROVVWBGK-CICPDHKTSA-N
• XLogP: 6.40
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.11
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of 2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 167451412) is 2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for 2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is [2H]C([2H])([2H])Oc1cc(Cl)ccc1[C@@H]1C=C(F)c2cccc(C3CCN(Cc4nc5ccc(C(=O)O)nc5n4C[C@@H]4CCO4)CC3)c2O1.

What is the InChIKey of 2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is BTKPXMROVVWBGK-CICPDHKTSA-N. The full InChI is InChI=1S/C33H32ClFN4O5/c1-42-28-15-20(34)5-6-24(28)29-16-25(35)23-4-2-3-22(31(23)44-29)19-9-12-38(13-10-19)18-30-36-26-7-8-27(33(40)41)37-32(26)39(30)17-21-11-14-43-21/h2-8,15-16,19,21,29H,9-14,17-18H2,1H3,(H,40,41)/t21-,29-/m0/s1/i1D3.

What are the key properties of 2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 622.11 g/mol, XLogP of 6.40, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[(2S)-2-[4-chloro-2-(trideuteriomethoxy)phenyl]-4-fluoro-2H-chromen-8-yl]piperidin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 167451412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).