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

C29H29FN6O5S — CID 67541265

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

N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 67541265) has the molecular formula C29H29FN6O5S and a molecular weight of 592.65 g/mol. Its IUPAC name is N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 67541265
• Molecular Formula: C29H29FN6O5S
• Molecular Weight: 592.65 g/mol
• Exact Mass: 592.19
• IUPAC Name: N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CCS(=O)(=O)NC(=O)c1cnn2c(Nc3ccc(C)cc3)c(C(=O)N3CCC4(CC3)COc3cc(F)ccc34)cnc12
• InChI: InChI=1S/C29H29FN6O5S/c1-3-42(39,40)34-27(37)21-16-32-36-25(21)31-15-22(26(36)33-20-7-4-18(2)5-8-20)28(38)35-12-10-29(11-13-35)17-41-24-14-19(30)6-9-23(24)29/h4-9,14-16,33H,3,10-13,17H2,1-2H3,(H,34,37)
• InChIKey: WAUFUMHIRYLICX-UHFFFAOYSA-N
• XLogP: 3.57
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.65
LogP ≤ 5	3.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 67541265) is N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CCS(=O)(=O)NC(=O)c1cnn2c(Nc3ccc(C)cc3)c(C(=O)N3CCC4(CC3)COc3cc(F)ccc34)cnc12.

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

The InChIKey is WAUFUMHIRYLICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O5S/c1-3-42(39,40)34-27(37)21-16-32-36-25(21)31-15-22(26(36)33-20-7-4-18(2)5-8-20)28(38)35-12-10-29(11-13-35)17-41-24-14-19(30)6-9-23(24)29/h4-9,14-16,33H,3,10-13,17H2,1-2H3,(H,34,37).

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

N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 592.65 g/mol, XLogP of 3.57, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethylsulfonyl-6-(6-fluorospiro[2H-1-benzofuran-3,4'-piperidine]-1'-carbonyl)-7-(4-methylanilino)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 67541265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).