(7E)-1-ethyl-3-(4-fluorophenyl)-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-2,6-dioxo-4,5-dihydro-3H-azocine-7-carboxamide

C40H35FN6O5 — CID 134423697

About (7E)-1-ethyl-3-(4-fluorophenyl)-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-2,6-dioxo-4,5-dihydro-3H-azocine-7-carboxamide

(7E)-1-ethyl-3-(4-fluorophenyl)-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-2,6-dioxo-4,5-dihydro-3H-azocine-7-carboxamide (PubChem CID 134423697) has the molecular formula C40H35FN6O5 and a molecular weight of 698.76 g/mol. Its IUPAC name is (7E)-1-ethyl-3-(4-fluorophenyl)-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-2,6-dioxo-4,5-dihydro-3H-azocine-7-carboxamide.

Molecular Properties

• Compound Name: (7E)-1-ethyl-3-(4-fluorophenyl)-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-2,6-dioxo-4,5-dihydro-3H-azocine-7-carboxamide
• PubChem CID: 134423697
• Molecular Formula: C40H35FN6O5
• Molecular Weight: 698.76 g/mol
• Exact Mass: 698.27
• IUPAC Name: (7E)-1-ethyl-3-(4-fluorophenyl)-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-2,6-dioxo-4,5-dihydro-3H-azocine-7-carboxamide
• SMILES: CCN1/C=C(/C(=O)Nc2ccc(Oc3cc(-c4cn(C)cn4)cn4nccc34)c(OCc3ccccc3)c2)C(=O)CCC(c2ccc(F)cc2)C1=O
• InChI: InChI=1S/C40H35FN6O5/c1-3-46-22-32(35(48)15-14-31(40(46)50)27-9-11-29(41)12-10-27)39(49)44-30-13-16-36(38(20-30)51-24-26-7-5-4-6-8-26)52-37-19-28(33-23-45(2)25-42-33)21-47-34(37)17-18-43-47/h4-13,16-23,25,31H,3,14-15,24H2,1-2H3,(H,44,49)/b32-22+
• InChIKey: LMMSBYCKHCBYSU-WEMUVCOSSA-N
• XLogP: 7.06
• TPSA: 120.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	698.76
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (7E)-1-ethyl-3-(4-fluorophenyl)-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-2,6-dioxo-4,5-dihydro-3H-azocine-7-carboxamide?

The IUPAC name of (7E)-1-ethyl-3-(4-fluorophenyl)-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-2,6-dioxo-4,5-dihydro-3H-azocine-7-carboxamide (CID 134423697) is (7E)-1-ethyl-3-(4-fluorophenyl)-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-2,6-dioxo-4,5-dihydro-3H-azocine-7-carboxamide.

What is the SMILES notation for (7E)-1-ethyl-3-(4-fluorophenyl)-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-2,6-dioxo-4,5-dihydro-3H-azocine-7-carboxamide?

The canonical SMILES for (7E)-1-ethyl-3-(4-fluorophenyl)-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-2,6-dioxo-4,5-dihydro-3H-azocine-7-carboxamide is CCN1/C=C(/C(=O)Nc2ccc(Oc3cc(-c4cn(C)cn4)cn4nccc34)c(OCc3ccccc3)c2)C(=O)CCC(c2ccc(F)cc2)C1=O.

What is the InChIKey of (7E)-1-ethyl-3-(4-fluorophenyl)-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-2,6-dioxo-4,5-dihydro-3H-azocine-7-carboxamide?

The InChIKey is LMMSBYCKHCBYSU-WEMUVCOSSA-N. The full InChI is InChI=1S/C40H35FN6O5/c1-3-46-22-32(35(48)15-14-31(40(46)50)27-9-11-29(41)12-10-27)39(49)44-30-13-16-36(38(20-30)51-24-26-7-5-4-6-8-26)52-37-19-28(33-23-45(2)25-42-33)21-47-34(37)17-18-43-47/h4-13,16-23,25,31H,3,14-15,24H2,1-2H3,(H,44,49)/b32-22+.

What are the key properties of (7E)-1-ethyl-3-(4-fluorophenyl)-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-2,6-dioxo-4,5-dihydro-3H-azocine-7-carboxamide?

(7E)-1-ethyl-3-(4-fluorophenyl)-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-2,6-dioxo-4,5-dihydro-3H-azocine-7-carboxamide has a molecular weight of 698.76 g/mol, XLogP of 7.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (7E)-1-ethyl-3-(4-fluorophenyl)-N-[4-[6-(1-methylimidazol-4-yl)pyrazolo[1,5-a]pyridin-4-yl]oxy-3-phenylmethoxyphenyl]-2,6-dioxo-4,5-dihydro-3H-azocine-7-carboxamide is sourced from PubChem (CID 134423697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).