ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

C27H22F2N6O3 — CID 169021000

About ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate

ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (PubChem CID 169021000) has the molecular formula C27H22F2N6O3 and a molecular weight of 516.51 g/mol. Its IUPAC name is ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• PubChem CID: 169021000
• Molecular Formula: C27H22F2N6O3
• Molecular Weight: 516.51 g/mol
• Exact Mass: 516.17
• IUPAC Name: ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
• SMILES: C=CCC1(C(=O)OCC)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc(C=C)c21
• InChI: InChI=1S/C27H22F2N6O3/c1-4-11-27(26(37)38-6-3)20-19(5-2)31-23(32-22(20)33-25(27)36)21-17-12-16(28)13-30-24(17)35(34-21)14-15-9-7-8-10-18(15)29/h4-5,7-10,12-13H,1-2,6,11,14H2,3H3,(H,31,32,33,36)
• InChIKey: FVWMGIUTCVFNPK-UHFFFAOYSA-N
• XLogP: 4.19
• TPSA: 111.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.51
LogP ≤ 5	4.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The IUPAC name of ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate (CID 169021000) is ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate.

What is the SMILES notation for ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The canonical SMILES for ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is C=CCC1(C(=O)OCC)C(=O)Nc2nc(-c3nn(Cc4ccccc4F)c4ncc(F)cc34)nc(C=C)c21.

What is the InChIKey of ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

The InChIKey is FVWMGIUTCVFNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22F2N6O3/c1-4-11-27(26(37)38-6-3)20-19(5-2)31-23(32-22(20)33-25(27)36)21-17-12-16(28)13-30-24(17)35(34-21)14-15-9-7-8-10-18(15)29/h4-5,7-10,12-13H,1-2,6,11,14H2,3H3,(H,31,32,33,36).

What are the key properties of ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate?

ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate has a molecular weight of 516.51 g/mol, XLogP of 4.19, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-ethenyl-2-[5-fluoro-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-6-oxo-5-prop-2-enyl-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylate is sourced from PubChem (CID 169021000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).