4-[[[5-[[4-(2-cyclopropylidenepropoxy)-3-(propan-2-ylamino)cyclohexa-1,3-dien-1-yl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

C34H43FN6O5 — CID 143587733

About 4-[[[5-[[4-(2-cyclopropylidenepropoxy)-3-(propan-2-ylamino)cyclohexa-1,3-dien-1-yl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid

4-[[[5-[[4-(2-cyclopropylidenepropoxy)-3-(propan-2-ylamino)cyclohexa-1,3-dien-1-yl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 143587733) has the molecular formula C34H43FN6O5 and a molecular weight of 634.75 g/mol. Its IUPAC name is 4-[[[5-[[4-(2-cyclopropylidenepropoxy)-3-(propan-2-ylamino)cyclohexa-1,3-dien-1-yl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

• Compound Name: 4-[[[5-[[4-(2-cyclopropylidenepropoxy)-3-(propan-2-ylamino)cyclohexa-1,3-dien-1-yl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• PubChem CID: 143587733
• Molecular Formula: C34H43FN6O5
• Molecular Weight: 634.75 g/mol
• Exact Mass: 634.33
• IUPAC Name: 4-[[[5-[[4-(2-cyclopropylidenepropoxy)-3-(propan-2-ylamino)cyclohexa-1,3-dien-1-yl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid
• SMILES: CC(COC1=C(NC(C)C)C=C(CNC(=O)c2cc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)n3ncc(F)c3n2)CC1)=C1CC1
• InChI: InChI=1S/C34H43FN6O5/c1-20(2)39-25-14-22(4-7-28(25)46-18-21(3)23-5-6-23)16-36-30(42)26-15-27(41-29(40-26)24(35)17-38-41)31(43)37-19-33-8-11-34(12-9-33,13-10-33)32(44)45/h14-15,17,20,39H,4-13,16,18-19H2,1-3H3,(H,36,42)(H,37,43)(H,44,45)
• InChIKey: VCNMFCHJSXSZLA-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 146.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.75
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[5-[[4-(2-cyclopropylidenepropoxy)-3-(propan-2-ylamino)cyclohexa-1,3-dien-1-yl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The IUPAC name of 4-[[[5-[[4-(2-cyclopropylidenepropoxy)-3-(propan-2-ylamino)cyclohexa-1,3-dien-1-yl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid (CID 143587733) is 4-[[[5-[[4-(2-cyclopropylidenepropoxy)-3-(propan-2-ylamino)cyclohexa-1,3-dien-1-yl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid.

What is the SMILES notation for 4-[[[5-[[4-(2-cyclopropylidenepropoxy)-3-(propan-2-ylamino)cyclohexa-1,3-dien-1-yl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The canonical SMILES for 4-[[[5-[[4-(2-cyclopropylidenepropoxy)-3-(propan-2-ylamino)cyclohexa-1,3-dien-1-yl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is CC(COC1=C(NC(C)C)C=C(CNC(=O)c2cc(C(=O)NCC34CCC(C(=O)O)(CC3)CC4)n3ncc(F)c3n2)CC1)=C1CC1.

What is the InChIKey of 4-[[[5-[[4-(2-cyclopropylidenepropoxy)-3-(propan-2-ylamino)cyclohexa-1,3-dien-1-yl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

The InChIKey is VCNMFCHJSXSZLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43FN6O5/c1-20(2)39-25-14-22(4-7-28(25)46-18-21(3)23-5-6-23)16-36-30(42)26-15-27(41-29(40-26)24(35)17-38-41)31(43)37-19-33-8-11-34(12-9-33,13-10-33)32(44)45/h14-15,17,20,39H,4-13,16,18-19H2,1-3H3,(H,36,42)(H,37,43)(H,44,45).

What are the key properties of 4-[[[5-[[4-(2-cyclopropylidenepropoxy)-3-(propan-2-ylamino)cyclohexa-1,3-dien-1-yl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid?

4-[[[5-[[4-(2-cyclopropylidenepropoxy)-3-(propan-2-ylamino)cyclohexa-1,3-dien-1-yl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 634.75 g/mol, XLogP of 4.81, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[5-[[4-(2-cyclopropylidenepropoxy)-3-(propan-2-ylamino)cyclohexa-1,3-dien-1-yl]methylcarbamoyl]-3-fluoropyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 143587733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).