(E)-3-[3-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid

C26H24FN5O3 — CID 134431236

About (E)-3-[3-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid

(E)-3-[3-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 134431236) has the molecular formula C26H24FN5O3 and a molecular weight of 473.51 g/mol. Its IUPAC name is (E)-3-[3-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid
• PubChem CID: 134431236
• Molecular Formula: C26H24FN5O3
• Molecular Weight: 473.51 g/mol
• Exact Mass: 473.19
• IUPAC Name: (E)-3-[3-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid
• SMILES: CCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3cccc(/C=C/C(=O)O)c3F)nn12
• InChI: InChI=1S/C26H24FN5O3/c1-3-18-14-21(26(35)31-13-12-30-11-5-8-22(30)16(31)2)28-23-15-20(29-32(18)23)19-7-4-6-17(25(19)27)9-10-24(33)34/h4-11,14-16H,3,12-13H2,1-2H3,(H,33,34)/b10-9+
• InChIKey: VOQLWYWBRWDRFI-MDZDMXLPSA-N
• XLogP: 4.21
• TPSA: 92.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.51
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid (CID 134431236) is (E)-3-[3-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid is CCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3cccc(/C=C/C(=O)O)c3F)nn12.

What is the InChIKey of (E)-3-[3-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid?

The InChIKey is VOQLWYWBRWDRFI-MDZDMXLPSA-N. The full InChI is InChI=1S/C26H24FN5O3/c1-3-18-14-21(26(35)31-13-12-30-11-5-8-22(30)16(31)2)28-23-15-20(29-32(18)23)19-7-4-6-17(25(19)27)9-10-24(33)34/h4-11,14-16H,3,12-13H2,1-2H3,(H,33,34)/b10-9+.

What are the key properties of (E)-3-[3-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid?

(E)-3-[3-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 473.51 g/mol, XLogP of 4.21, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 134431236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).