(E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid

C₂₇H₂₇FN₆O₃ — CID 122663359

About (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid

(E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid (PubChem CID 122663359) has the molecular formula C₂₇H₂₇FN₆O₃ and a molecular weight of 502.55 g/mol. Its IUPAC name is (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid
• PubChem CID: 122663359
• Molecular Formula: C₂₇H₂₇FN₆O₃
• Molecular Weight: 502.55 g/mol
• Exact Mass: 502.21
• IUPAC Name: (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid
• SMILES: C[C@@H]1CCCCCN1C(=O)c1cc(-c2cnn(C)c2)n2nc(-c3ccc(/C=C/C(=O)O)cc3F)cc2n1
• InChI: InChI=1S/C27H27FN6O3/c1-17-6-4-3-5-11-33(17)27(37)23-13-24(19-15-29-32(2)16-19)34-25(30-23)14-22(31-34)20-9-7-18(12-21(20)28)8-10-26(35)36/h7-10,12-17H,3-6,11H2,1-2H3,(H,35,36)/b10-8+/t17-/m1/s1
• InChIKey: VOYXMDPUYAPOQK-SYJIQKIWSA-N
• XLogP: 4.44
• TPSA: 105.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.55
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid?

The IUPAC name of (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid (CID 122663359) is (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid.

What is the SMILES notation for (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid?

The canonical SMILES for (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid is C[C@@H]1CCCCCN1C(=O)c1cc(-c2cnn(C)c2)n2nc(-c3ccc(/C=C/C(=O)O)cc3F)cc2n1.

What is the InChIKey of (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid?

The InChIKey is VOYXMDPUYAPOQK-SYJIQKIWSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-17-6-4-3-5-11-33(17)27(37)23-13-24(19-15-29-32(2)16-19)34-25(30-23)14-22(31-34)20-9-7-18(12-21(20)28)8-10-26(35)36/h7-10,12-17H,3-6,11H2,1-2H3,(H,35,36)/b10-8+/t17-/m1/s1.

What are the key properties of (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid?

(E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid has a molecular weight of 502.55 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[3-fluoro-4-[5-[(2R)-2-methylazepane-1-carbonyl]-7-(1-methylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-2-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 122663359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 122663359 — identifiers, structure, computed properties (public domain)

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