tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

C64H62F2N12O8 — CID 158359528

About tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid

tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (PubChem CID 158359528) has the molecular formula C64H62F2N12O8 and a molecular weight of 1165.27 g/mol. Its IUPAC name is tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• PubChem CID: 158359528
• Molecular Formula: C64H62F2N12O8
• Molecular Weight: 1165.27 g/mol
• Exact Mass: 1164.48
• IUPAC Name: tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid
• SMILES: [C-]#[N+]c1ccc(COc2cccc(N3CCC(=Cc4nc5ccc(C(=O)O)nc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(N3CCC(=Cc4nc5ccc(C(=O)OC(C)(C)C)nc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1
• InChI: InChI=1S/C34H35FN6O4.C30H27FN6O4/c1-34(2,3)45-33(42)28-11-10-27-32(38-28)41(20-25-14-17-43-25)30(37-27)18-22-12-15-40(16-13-22)29-6-5-7-31(39-29)44-21-23-8-9-24(36-4)19-26(23)35;1-32-21-6-5-20(23(31)16-21)18-41-28-4-2-3-26(35-28)36-12-9-19(10-13-36)15-27-33-24-7-8-25(30(38)39)34-29(24)37(27)17-22-11-14-40-22/h5-11,18-19,25H,12-17,20-21H2,1-3H3;2-8,15-16,22H,9-14,17-18H2,(H,38,39)/t25-;22-/m00/s1
• InChIKey: GTHIDFNNRJXPTA-JGZJHSASSA-N
• XLogP: 11.79
• TPSA: 202.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1165.27
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The IUPAC name of tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid (CID 158359528) is tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid.

What is the SMILES notation for tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The canonical SMILES for tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is [C-]#[N+]c1ccc(COc2cccc(N3CCC(=Cc4nc5ccc(C(=O)O)nc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.[C-]#[N+]c1ccc(COc2cccc(N3CCC(=Cc4nc5ccc(C(=O)OC(C)(C)C)nc5n4C[C@@H]4CCO4)CC3)n2)c(F)c1.

What is the InChIKey of tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

The InChIKey is GTHIDFNNRJXPTA-JGZJHSASSA-N. The full InChI is InChI=1S/C34H35FN6O4.C30H27FN6O4/c1-34(2,3)45-33(42)28-11-10-27-32(38-28)41(20-25-14-17-43-25)30(37-27)18-22-12-15-40(16-13-22)29-6-5-7-31(39-29)44-21-23-8-9-24(36-4)19-26(23)35;1-32-21-6-5-20(23(31)16-21)18-41-28-4-2-3-26(35-28)36-12-9-19(10-13-36)15-27-33-24-7-8-25(30(38)39)34-29(24)37(27)17-22-11-14-40-22/h5-11,18-19,25H,12-17,20-21H2,1-3H3;2-8,15-16,22H,9-14,17-18H2,(H,38,39)/t25-;22-/m00/s1.

What are the key properties of tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid?

tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid has a molecular weight of 1165.27 g/mol, XLogP of 11.79, 16 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylate;2-[[1-[6-[(2-fluoro-4-isocyanophenyl)methoxy]-2-pyridinyl]piperidin-4-ylidene]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-b]pyridine-5-carboxylic acid is sourced from PubChem (CID 158359528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).