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(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

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(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
SMILESCCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3cccc(/C=C/C(=O)O)c3F)nn12
InChIInChI=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+
InChIKeyVOQLWYWBRWDRFI-MDZDMXLPSA-N
MW473.51 g/mol
LogP4.21
Rot. Bonds5

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 CID134431236
Molecular FormulaC26H24FN5O3
Molecular Weight473.51 g/mol
Exact Mass473.19
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
SMILESCCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3cccc(/C=C/C(=O)O)c3F)nn12
InChIInChI=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+
InChIKeyVOQLWYWBRWDRFI-MDZDMXLPSA-N
XLogP4.21
TPSA92.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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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).

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