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

C29H25FN4O3 — CID 166805332

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

(E)-3-[3-[7-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid (PubChem CID 166805332) has the molecular formula C29H25FN4O3 and a molecular weight of 496.54 g/mol. Its IUPAC name is (E)-3-[3-[7-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-[7-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid
• PubChem CID: 166805332
• Molecular Formula: C29H25FN4O3
• Molecular Weight: 496.54 g/mol
• Exact Mass: 496.19
• IUPAC Name: (E)-3-[3-[7-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid
• SMILES: CC1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3cccc(/C=C/C(=O)O)c3F)cc2n1
• InChI: InChI=1S/C29H25FN4O3/c1-17-21-7-3-2-5-18(21)13-14-33(17)29(37)24-15-25(19-9-10-19)34-26(31-24)16-23(32-34)22-8-4-6-20(28(22)30)11-12-27(35)36/h2-8,11-12,15-17,19H,9-10,13-14H2,1H3,(H,35,36)/b12-11+
• InChIKey: GVPPBVUCGYXJFD-VAWYXSNFSA-N
• XLogP: 5.27
• TPSA: 87.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.54
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-[7-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid (CID 166805332) is (E)-3-[3-[7-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-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-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-[7-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid is CC1c2ccccc2CCN1C(=O)c1cc(C2CC2)n2nc(-c3cccc(/C=C/C(=O)O)c3F)cc2n1.

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

The InChIKey is GVPPBVUCGYXJFD-VAWYXSNFSA-N. The full InChI is InChI=1S/C29H25FN4O3/c1-17-21-7-3-2-5-18(21)13-14-33(17)29(37)24-15-25(19-9-10-19)34-26(31-24)16-23(32-34)22-8-4-6-20(28(22)30)11-12-27(35)36/h2-8,11-12,15-17,19H,9-10,13-14H2,1H3,(H,35,36)/b12-11+.

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

(E)-3-[3-[7-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid has a molecular weight of 496.54 g/mol, XLogP of 5.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-[7-cyclopropyl-5-(1-methyl-3,4-dihydro-1H-isoquinoline-2-carbonyl)pyrazolo[1,5-a]pyrimidin-2-yl]-2-fluorophenyl]prop-2-enoic acid is sourced from PubChem (CID 166805332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).