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

C78H73F3N16O9 — CID 158090980

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-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid;(E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[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;(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid;(E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid (PubChem CID 158090980) has the molecular formula C78H73F3N16O9 and a molecular weight of 1435.54 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;(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid;(E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[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;(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid;(E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid
• PubChem CID: 158090980
• Molecular Formula: C78H73F3N16O9
• Molecular Weight: 1435.54 g/mol
• Exact Mass: 1434.57
• 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;(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid;(E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid
• SMILES: CCc1cc(C(=O)N2CCn3c(C)ccc3C2C)nc2cc(-c3ccc(/C=C/C(=O)O)cc3F)nn12.CCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3ccc(/C=C/C(=O)O)cc3F)nn12.CCc1cc(C(=O)N2CCn3nccc3C2C)nc2cc(-c3ccc(/C=C/C(=O)O)cc3F)nn12
• InChI: InChI=1S/C27H26FN5O3.C26H24FN5O3.C25H23FN6O3/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;1-3-18-14-22(26(35)31-12-11-30-10-4-5-23(30)16(31)2)28-24-15-21(29-32(18)24)19-8-6-17(13-20(19)27)7-9-25(33)34;1-3-17-13-21(25(35)30-10-11-31-22(15(30)2)8-9-27-31)28-23-14-20(29-32(17)23)18-6-4-16(12-19(18)26)5-7-24(33)34/h5-10,13-15,17H,4,11-12H2,1-3H3,(H,34,35);4-10,13-16H,3,11-12H2,1-2H3,(H,33,34);4-9,12-15H,3,10-11H2,1-2H3,(H,33,34)/b10-7+;9-7+;7-5+
• InChIKey: FOCBTZVAAFQVHF-CVAXKYJLSA-N
• XLogP: 12.35
• TPSA: 291.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1435.54
LogP ≤ 5	12.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

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;(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid;(E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[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;(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid;(E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid (CID 158090980) 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;(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid;(E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[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;(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid;(E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[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;(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid;(E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[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.CCc1cc(C(=O)N2CCn3cccc3C2C)nc2cc(-c3ccc(/C=C/C(=O)O)cc3F)nn12.CCc1cc(C(=O)N2CCn3nccc3C2C)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;(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid;(E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid?

The InChIKey is FOCBTZVAAFQVHF-CVAXKYJLSA-N. The full InChI is InChI=1S/C27H26FN5O3.C26H24FN5O3.C25H23FN6O3/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;1-3-18-14-22(26(35)31-12-11-30-10-4-5-23(30)16(31)2)28-24-15-21(29-32(18)24)19-8-6-17(13-20(19)27)7-9-25(33)34;1-3-17-13-21(25(35)30-10-11-31-22(15(30)2)8-9-27-31)28-23-14-20(29-32(17)23)18-6-4-16(12-19(18)26)5-7-24(33)34/h5-10,13-15,17H,4,11-12H2,1-3H3,(H,34,35);4-10,13-16H,3,11-12H2,1-2H3,(H,33,34);4-9,12-15H,3,10-11H2,1-2H3,(H,33,34)/b10-7+;9-7+;7-5+.

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-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid;(E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[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;(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid;(E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid has a molecular weight of 1435.54 g/mol, XLogP of 12.35, 15 rotatable bonds, 3 hydrogen bond donors, and 19 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;(E)-3-[4-[7-ethyl-5-(4-methyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid;(E)-3-[4-[7-ethyl-5-(1-methyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazine-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 158090980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).