7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide;methyl 4-[2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]benzoate

C42H47F3N6O7 — CID 170758474

About 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide;methyl 4-[2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]benzoate

7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide;methyl 4-[2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]benzoate (PubChem CID 170758474) has the molecular formula C42H47F3N6O7 and a molecular weight of 804.87 g/mol. Its IUPAC name is 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide;methyl 4-[2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]benzoate.

Molecular Properties

• Compound Name: 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide;methyl 4-[2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]benzoate
• PubChem CID: 170758474
• Molecular Formula: C42H47F3N6O7
• Molecular Weight: 804.87 g/mol
• Exact Mass: 804.35
• IUPAC Name: 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide;methyl 4-[2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]benzoate
• SMILES: COC(=O)c1ccc(CCOCC23CCC(CC2)OC3)cc1.N#Cc1ccc(Cn2cc(C(=O)N3CC(C(N)=O)C4(C3)CN(C(=O)C3(C(F)(F)F)CC3)C4)cn2)cc1
• InChI: InChI=1S/C24H23F3N6O3.C18H24O4/c25-24(26,27)23(5-6-23)21(36)32-13-22(14-32)12-31(11-18(22)19(29)34)20(35)17-8-30-33(10-17)9-16-3-1-15(7-28)2-4-16;1-20-17(19)15-4-2-14(3-5-15)8-11-21-12-18-9-6-16(7-10-18)22-13-18/h1-4,8,10,18H,5-6,9,11-14H2,(H2,29,34);2-5,16H,6-13H2,1H3
• InChIKey: NDHSCTXKZMFDIK-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 170.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	804.87
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide;methyl 4-[2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]benzoate?

The IUPAC name of 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide;methyl 4-[2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]benzoate (CID 170758474) is 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide;methyl 4-[2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]benzoate.

What is the SMILES notation for 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide;methyl 4-[2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]benzoate?

The canonical SMILES for 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide;methyl 4-[2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]benzoate is COC(=O)c1ccc(CCOCC23CCC(CC2)OC3)cc1.N#Cc1ccc(Cn2cc(C(=O)N3CC(C(N)=O)C4(C3)CN(C(=O)C3(C(F)(F)F)CC3)C4)cn2)cc1.

What is the InChIKey of 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide;methyl 4-[2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]benzoate?

The InChIKey is NDHSCTXKZMFDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3.C18H24O4/c25-24(26,27)23(5-6-23)21(36)32-13-22(14-32)12-31(11-18(22)19(29)34)20(35)17-8-30-33(10-17)9-16-3-1-15(7-28)2-4-16;1-20-17(19)15-4-2-14(3-5-15)8-11-21-12-18-9-6-16(7-10-18)22-13-18/h1-4,8,10,18H,5-6,9,11-14H2,(H2,29,34);2-5,16H,6-13H2,1H3.

What are the key properties of 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide;methyl 4-[2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]benzoate?

7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide;methyl 4-[2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]benzoate has a molecular weight of 804.87 g/mol, XLogP of 4.52, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1-[(4-cyanophenyl)methyl]pyrazole-4-carbonyl]-2-[1-(trifluoromethyl)cyclopropanecarbonyl]-2,7-diazaspiro[3.4]octane-5-carboxamide;methyl 4-[2-(2-oxabicyclo[2.2.2]octan-4-ylmethoxy)ethyl]benzoate is sourced from PubChem (CID 170758474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).