2-[[4-[3-[(Z)-2-ethenyl-3-fluorobut-2-enoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid

C29H30F2N4O4 — CID 177260095

About 2-[[4-[3-[(Z)-2-ethenyl-3-fluorobut-2-enoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid

2-[[4-[3-[(Z)-2-ethenyl-3-fluorobut-2-enoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid (PubChem CID 177260095) has the molecular formula C29H30F2N4O4 and a molecular weight of 536.58 g/mol. Its IUPAC name is 2-[[4-[3-[(Z)-2-ethenyl-3-fluorobut-2-enoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(Z)-2-ethenyl-3-fluorobut-2-enoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
• PubChem CID: 177260095
• Molecular Formula: C29H30F2N4O4
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.22
• IUPAC Name: 2-[[4-[3-[(Z)-2-ethenyl-3-fluorobut-2-enoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid
• SMILES: C=C/C(COc1cc(C2=CCN(Cc3nc4cc(C(=O)O)ncc4n3C[C@@H]3CCO3)CC2)ccc1F)=C(\C)F
• InChI: InChI=1S/C29H30F2N4O4/c1-3-19(18(2)30)17-39-27-12-21(4-5-23(27)31)20-6-9-34(10-7-20)16-28-33-24-13-25(29(36)37)32-14-26(24)35(28)15-22-8-11-38-22/h3-6,12-14,22H,1,7-11,15-17H2,2H3,(H,36,37)/b19-18-/t22-/m0/s1
• InChIKey: RXMNIXNDCSUHAB-OEAGWNGGSA-N
• XLogP: 5.16
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(Z)-2-ethenyl-3-fluorobut-2-enoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?

The IUPAC name of 2-[[4-[3-[(Z)-2-ethenyl-3-fluorobut-2-enoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid (CID 177260095) is 2-[[4-[3-[(Z)-2-ethenyl-3-fluorobut-2-enoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[(Z)-2-ethenyl-3-fluorobut-2-enoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[(Z)-2-ethenyl-3-fluorobut-2-enoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid is C=C/C(COc1cc(C2=CCN(Cc3nc4cc(C(=O)O)ncc4n3C[C@@H]3CCO3)CC2)ccc1F)=C(\C)F.

What is the InChIKey of 2-[[4-[3-[(Z)-2-ethenyl-3-fluorobut-2-enoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?

The InChIKey is RXMNIXNDCSUHAB-OEAGWNGGSA-N. The full InChI is InChI=1S/C29H30F2N4O4/c1-3-19(18(2)30)17-39-27-12-21(4-5-23(27)31)20-6-9-34(10-7-20)16-28-33-24-13-25(29(36)37)32-14-26(24)35(28)15-22-8-11-38-22/h3-6,12-14,22H,1,7-11,15-17H2,2H3,(H,36,37)/b19-18-/t22-/m0/s1.

What are the key properties of 2-[[4-[3-[(Z)-2-ethenyl-3-fluorobut-2-enoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid?

2-[[4-[3-[(Z)-2-ethenyl-3-fluorobut-2-enoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid has a molecular weight of 536.58 g/mol, XLogP of 5.16, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(Z)-2-ethenyl-3-fluorobut-2-enoxy]-4-fluorophenyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]imidazo[4,5-c]pyridine-6-carboxylic acid is sourced from PubChem (CID 177260095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).