7-amino-3-[6-(3-ethyl-4-fluorophenyl)-3-pyridinyl]-5-[1-(2-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde

C30H27FN8O3 — CID 88580044

About 7-amino-3-[6-(3-ethyl-4-fluorophenyl)-3-pyridinyl]-5-[1-(2-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde

7-amino-3-[6-(3-ethyl-4-fluorophenyl)-3-pyridinyl]-5-[1-(2-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde (PubChem CID 88580044) has the molecular formula C30H27FN8O3 and a molecular weight of 566.60 g/mol. Its IUPAC name is 7-amino-3-[6-(3-ethyl-4-fluorophenyl)-3-pyridinyl]-5-[1-(2-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde.

Molecular Properties

• Compound Name: 7-amino-3-[6-(3-ethyl-4-fluorophenyl)-3-pyridinyl]-5-[1-(2-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
• PubChem CID: 88580044
• Molecular Formula: C30H27FN8O3
• Molecular Weight: 566.60 g/mol
• Exact Mass: 566.22
• IUPAC Name: 7-amino-3-[6-(3-ethyl-4-fluorophenyl)-3-pyridinyl]-5-[1-(2-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde
• SMILES: CCc1cc(-c2ccc(-c3cnn4c(N)c(C=O)c(C5CCN(C(=O)c6ncc[nH]c6=O)CC5)nc34)cn2)ccc1F
• InChI: InChI=1S/C30H27FN8O3/c1-2-17-13-19(3-5-23(17)31)24-6-4-20(14-35-24)21-15-36-39-27(32)22(16-40)25(37-28(21)39)18-7-11-38(12-8-18)30(42)26-29(41)34-10-9-33-26/h3-6,9-10,13-16,18H,2,7-8,11-12,32H2,1H3,(H,34,41)
• InChIKey: FHPANZUIUVXTHD-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 152.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.60
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-amino-3-[6-(3-ethyl-4-fluorophenyl)-3-pyridinyl]-5-[1-(2-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?

The IUPAC name of 7-amino-3-[6-(3-ethyl-4-fluorophenyl)-3-pyridinyl]-5-[1-(2-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde (CID 88580044) is 7-amino-3-[6-(3-ethyl-4-fluorophenyl)-3-pyridinyl]-5-[1-(2-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde.

What is the SMILES notation for 7-amino-3-[6-(3-ethyl-4-fluorophenyl)-3-pyridinyl]-5-[1-(2-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?

The canonical SMILES for 7-amino-3-[6-(3-ethyl-4-fluorophenyl)-3-pyridinyl]-5-[1-(2-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde is CCc1cc(-c2ccc(-c3cnn4c(N)c(C=O)c(C5CCN(C(=O)c6ncc[nH]c6=O)CC5)nc34)cn2)ccc1F.

What is the InChIKey of 7-amino-3-[6-(3-ethyl-4-fluorophenyl)-3-pyridinyl]-5-[1-(2-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?

The InChIKey is FHPANZUIUVXTHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O3/c1-2-17-13-19(3-5-23(17)31)24-6-4-20(14-35-24)21-15-36-39-27(32)22(16-40)25(37-28(21)39)18-7-11-38(12-8-18)30(42)26-29(41)34-10-9-33-26/h3-6,9-10,13-16,18H,2,7-8,11-12,32H2,1H3,(H,34,41).

What are the key properties of 7-amino-3-[6-(3-ethyl-4-fluorophenyl)-3-pyridinyl]-5-[1-(2-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde?

7-amino-3-[6-(3-ethyl-4-fluorophenyl)-3-pyridinyl]-5-[1-(2-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde has a molecular weight of 566.60 g/mol, XLogP of 3.66, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-amino-3-[6-(3-ethyl-4-fluorophenyl)-3-pyridinyl]-5-[1-(2-oxo-1H-pyrazine-3-carbonyl)piperidin-4-yl]pyrazolo[1,5-a]pyrimidine-6-carbaldehyde is sourced from PubChem (CID 88580044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).