7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C30H31FN6O5S — CID 67540823

About 7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 67540823) has the molecular formula C30H31FN6O5S and a molecular weight of 606.68 g/mol. Its IUPAC name is 7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 67540823
• Molecular Formula: C30H31FN6O5S
• Molecular Weight: 606.68 g/mol
• Exact Mass: 606.21
• IUPAC Name: 7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCS(=O)(=O)NC(=O)c1cnn2c(Nc3cc(C)ccc3C)c(C(=O)N3CCC4(CC3)COc3cc(F)ccc34)cnc12
• InChI: InChI=1S/C30H31FN6O5S/c1-4-43(40,41)35-28(38)21-16-33-37-26(21)32-15-22(27(37)34-24-13-18(2)5-6-19(24)3)29(39)36-11-9-30(10-12-36)17-42-25-14-20(31)7-8-23(25)30/h5-8,13-16,34H,4,9-12,17H2,1-3H3,(H,35,38)
• InChIKey: ADGHRJMXAATBSA-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	606.68
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 67540823) is 7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCS(=O)(=O)NC(=O)c1cnn2c(Nc3cc(C)ccc3C)c(C(=O)N3CCC4(CC3)COc3cc(F)ccc34)cnc12.

What is the InChIKey of 7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is ADGHRJMXAATBSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O5S/c1-4-43(40,41)35-28(38)21-16-33-37-26(21)32-15-22(27(37)34-24-13-18(2)5-6-19(24)3)29(39)36-11-9-30(10-12-36)17-42-25-14-20(31)7-8-23(25)30/h5-8,13-16,34H,4,9-12,17H2,1-3H3,(H,35,38).

What are the key properties of 7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 606.68 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2,5-dimethylanilino)-N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 67540823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).