N-[1-[4-(1-cyanoethenyl)-1-bicyclo[2.2.2]octanyl]ethyl]-5-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide

C29H31FN6O — CID 143587958

About N-[1-[4-(1-cyanoethenyl)-1-bicyclo[2.2.2]octanyl]ethyl]-5-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide

N-[1-[4-(1-cyanoethenyl)-1-bicyclo[2.2.2]octanyl]ethyl]-5-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (PubChem CID 143587958) has the molecular formula C29H31FN6O and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[1-[4-(1-cyanoethenyl)-1-bicyclo[2.2.2]octanyl]ethyl]-5-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: N-[1-[4-(1-cyanoethenyl)-1-bicyclo[2.2.2]octanyl]ethyl]-5-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
• PubChem CID: 143587958
• Molecular Formula: C29H31FN6O
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.25
• IUPAC Name: N-[1-[4-(1-cyanoethenyl)-1-bicyclo[2.2.2]octanyl]ethyl]-5-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide
• SMILES: C=C(NCc1ccc(F)cc1)c1cc(C(=O)NC(C)C23CCC(C(=C)C#N)(CC2)CC3)n2nccc2n1
• InChI: InChI=1S/C29H31FN6O/c1-19(17-31)28-9-12-29(13-10-28,14-11-28)21(3)34-27(37)25-16-24(35-26-8-15-33-36(25)26)20(2)32-18-22-4-6-23(30)7-5-22/h4-8,15-16,21,32H,1-2,9-14,18H2,3H3,(H,34,37)
• InChIKey: VIYUDFYJNJYSNI-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 95.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(1-cyanoethenyl)-1-bicyclo[2.2.2]octanyl]ethyl]-5-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?

The IUPAC name of N-[1-[4-(1-cyanoethenyl)-1-bicyclo[2.2.2]octanyl]ethyl]-5-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide (CID 143587958) is N-[1-[4-(1-cyanoethenyl)-1-bicyclo[2.2.2]octanyl]ethyl]-5-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide.

What is the SMILES notation for N-[1-[4-(1-cyanoethenyl)-1-bicyclo[2.2.2]octanyl]ethyl]-5-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?

The canonical SMILES for N-[1-[4-(1-cyanoethenyl)-1-bicyclo[2.2.2]octanyl]ethyl]-5-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is C=C(NCc1ccc(F)cc1)c1cc(C(=O)NC(C)C23CCC(C(=C)C#N)(CC2)CC3)n2nccc2n1.

What is the InChIKey of N-[1-[4-(1-cyanoethenyl)-1-bicyclo[2.2.2]octanyl]ethyl]-5-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?

The InChIKey is VIYUDFYJNJYSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN6O/c1-19(17-31)28-9-12-29(13-10-28,14-11-28)21(3)34-27(37)25-16-24(35-26-8-15-33-36(25)26)20(2)32-18-22-4-6-23(30)7-5-22/h4-8,15-16,21,32H,1-2,9-14,18H2,3H3,(H,34,37).

What are the key properties of N-[1-[4-(1-cyanoethenyl)-1-bicyclo[2.2.2]octanyl]ethyl]-5-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide?

N-[1-[4-(1-cyanoethenyl)-1-bicyclo[2.2.2]octanyl]ethyl]-5-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide has a molecular weight of 498.61 g/mol, XLogP of 5.17, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[4-(1-cyanoethenyl)-1-bicyclo[2.2.2]octanyl]ethyl]-5-[1-[(4-fluorophenyl)methylamino]ethenyl]pyrazolo[1,5-a]pyrimidine-7-carboxamide is sourced from PubChem (CID 143587958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).