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(E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid

C27H26FN5O3 — CID 134431213

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

IUPAC(E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid
SMILESCCc1cc(C(=O)N2CCn3c(C)ccc3C2C)nc2cc(-c3ccc(/C=C/C(=O)O)cc3F)nn12
InChIInChI=1S/C27H26FN5O3/c1-4-19-14-23(27(36)32-12-11-31-16(2)5-9-24(31)17(32)3)29-25-15-22(30-33(19)25)20-8-6-18(13-21(20)28)7-10-26(34)35/h5-10,13-15,17H,4,11-12H2,1-3H3,(H,34,35)/b10-7+
InChIKeyMKUFLEQTGIVXLD-JXMROGBWSA-N
MW487.54 g/mol
LogP4.52
Rot. Bonds5

About (E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid

(E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 134431213) has the molecular formula C27H26FN5O3 and a molecular weight of 487.54 g/mol. Its IUPAC name is (E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid
PubChem CID134431213
Molecular FormulaC27H26FN5O3
Molecular Weight487.54 g/mol
Exact Mass487.20
IUPAC Name(E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid
SMILESCCc1cc(C(=O)N2CCn3c(C)ccc3C2C)nc2cc(-c3ccc(/C=C/C(=O)O)cc3F)nn12
InChIInChI=1S/C27H26FN5O3/c1-4-19-14-23(27(36)32-12-11-31-16(2)5-9-24(31)17(32)3)29-25-15-22(30-33(19)25)20-8-6-18(13-21(20)28)7-10-26(34)35/h5-10,13-15,17H,4,11-12H2,1-3H3,(H,34,35)/b10-7+
InChIKeyMKUFLEQTGIVXLD-JXMROGBWSA-N
XLogP4.52
TPSA92.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.54
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid (CID 134431213) is (E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid is CCc1cc(C(=O)N2CCn3c(C)ccc3C2C)nc2cc(-c3ccc(/C=C/C(=O)O)cc3F)nn12.
What is the InChIKey of (E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid?
The InChIKey is MKUFLEQTGIVXLD-JXMROGBWSA-N. The full InChI is InChI=1S/C27H26FN5O3/c1-4-19-14-23(27(36)32-12-11-31-16(2)5-9-24(31)17(32)3)29-25-15-22(30-33(19)25)20-8-6-18(13-21(20)28)7-10-26(34)35/h5-10,13-15,17H,4,11-12H2,1-3H3,(H,34,35)/b10-7+.
What are the key properties of (E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid?
(E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 487.54 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[5-(1,6-dimethyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)-7-ethylpyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 134431213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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