[7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,3-dihydroindol-1-yl)methanone

C20H13ClF2N4O2 — CID 4545927

About [7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,3-dihydroindol-1-yl)methanone

[7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,3-dihydroindol-1-yl)methanone (PubChem CID 4545927) has the molecular formula C20H13ClF2N4O2 and a molecular weight of 414.80 g/mol. Its IUPAC name is [7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,3-dihydroindol-1-yl)methanone.

Molecular Properties

• Compound Name: [7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,3-dihydroindol-1-yl)methanone
• PubChem CID: 4545927
• Molecular Formula: C20H13ClF2N4O2
• Molecular Weight: 414.80 g/mol
• Exact Mass: 414.07
• IUPAC Name: [7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,3-dihydroindol-1-yl)methanone
• SMILES: O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1)N1CCc2ccccc21
• InChI: InChI=1S/C20H13ClF2N4O2/c21-20(22,23)17-10-13(16-6-3-9-29-16)24-18-11-14(25-27(17)18)19(28)26-8-7-12-4-1-2-5-15(12)26/h1-6,9-11H,7-8H2
• InChIKey: PSUXSQSQLUHYCM-UHFFFAOYSA-N
• XLogP: 4.48
• TPSA: 63.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.80
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,3-dihydroindol-1-yl)methanone?

The IUPAC name of [7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,3-dihydroindol-1-yl)methanone (CID 4545927) is [7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,3-dihydroindol-1-yl)methanone.

What is the SMILES notation for [7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,3-dihydroindol-1-yl)methanone?

The canonical SMILES for [7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,3-dihydroindol-1-yl)methanone is O=C(c1cc2nc(-c3ccco3)cc(C(F)(F)Cl)n2n1)N1CCc2ccccc21.

What is the InChIKey of [7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,3-dihydroindol-1-yl)methanone?

The InChIKey is PSUXSQSQLUHYCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13ClF2N4O2/c21-20(22,23)17-10-13(16-6-3-9-29-16)24-18-11-14(25-27(17)18)19(28)26-8-7-12-4-1-2-5-15(12)26/h1-6,9-11H,7-8H2.

What are the key properties of [7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,3-dihydroindol-1-yl)methanone?

[7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,3-dihydroindol-1-yl)methanone has a molecular weight of 414.80 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [7-[chloro(difluoro)methyl]-5-(furan-2-yl)pyrazolo[1,5-a]pyrimidin-2-yl]-(2,3-dihydroindol-1-yl)methanone is sourced from PubChem (CID 4545927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).