7-[chloro(difluoro)methyl]-N-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide

C22H16ClF2N5OS — CID 1045799

About 7-[chloro(difluoro)methyl]-N-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide

7-[chloro(difluoro)methyl]-N-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 1045799) has the molecular formula C22H16ClF2N5OS and a molecular weight of 471.92 g/mol. Its IUPAC name is 7-[chloro(difluoro)methyl]-N-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: 7-[chloro(difluoro)methyl]-N-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 1045799
• Molecular Formula: C22H16ClF2N5OS
• Molecular Weight: 471.92 g/mol
• Exact Mass: 471.07
• IUPAC Name: 7-[chloro(difluoro)methyl]-N-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: O=C(NCCc1c[nH]c2ccccc12)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1
• InChI: InChI=1S/C22H16ClF2N5OS/c23-22(24,25)19-10-16(18-6-3-9-32-18)28-20-11-17(29-30(19)20)21(31)26-8-7-13-12-27-15-5-2-1-4-14(13)15/h1-6,9-12,27H,7-8H2,(H,26,31)
• InChIKey: LLXDRBDAXAPSQX-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 75.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.92
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	2
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]-N-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of 7-[chloro(difluoro)methyl]-N-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide (CID 1045799) is 7-[chloro(difluoro)methyl]-N-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for 7-[chloro(difluoro)methyl]-N-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for 7-[chloro(difluoro)methyl]-N-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide is O=C(NCCc1c[nH]c2ccccc12)c1cc2nc(-c3cccs3)cc(C(F)(F)Cl)n2n1.

What is the InChIKey of 7-[chloro(difluoro)methyl]-N-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is LLXDRBDAXAPSQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N5OS/c23-22(24,25)19-10-16(18-6-3-9-32-18)28-20-11-17(29-30(19)20)21(31)26-8-7-13-12-27-15-5-2-1-4-14(13)15/h1-6,9-12,27H,7-8H2,(H,26,31).

What are the key properties of 7-[chloro(difluoro)methyl]-N-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide?

7-[chloro(difluoro)methyl]-N-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 471.92 g/mol, XLogP of 5.20, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[chloro(difluoro)methyl]-N-[2-(1H-indol-3-yl)ethyl]-5-thiophen-2-ylpyrazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 1045799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).