N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclobutanecarboxamide

C31H31ClN6O5S — CID 90312779

About N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclobutanecarboxamide

N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclobutanecarboxamide (PubChem CID 90312779) has the molecular formula C31H31ClN6O5S and a molecular weight of 635.15 g/mol. Its IUPAC name is N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclobutanecarboxamide.

Molecular Properties

• Compound Name: N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclobutanecarboxamide
• PubChem CID: 90312779
• Molecular Formula: C31H31ClN6O5S
• Molecular Weight: 635.15 g/mol
• Exact Mass: 634.18
• IUPAC Name: N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclobutanecarboxamide
• SMILES: Cc1ccc(Cl)c(Nc2c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc3c(S(=O)(=O)NC(=O)C4CCC4)cnn23)c1
• InChI: InChI=1S/C31H31ClN6O5S/c1-19-9-10-24(32)25(15-19)35-27-22(30(40)37-13-11-31(12-14-37)23-8-3-2-5-21(23)18-43-31)16-33-28-26(17-34-38(27)28)44(41,42)36-29(39)20-6-4-7-20/h2-3,5,8-10,15-17,20,35H,4,6-7,11-14,18H2,1H3,(H,36,39)
• InChIKey: FUYMEBCETNSXJS-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 135.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	635.15
LogP ≤ 5	4.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclobutanecarboxamide?

The IUPAC name of N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclobutanecarboxamide (CID 90312779) is N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclobutanecarboxamide.

What is the SMILES notation for N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclobutanecarboxamide?

The canonical SMILES for N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclobutanecarboxamide is Cc1ccc(Cl)c(Nc2c(C(=O)N3CCC4(CC3)OCc3ccccc34)cnc3c(S(=O)(=O)NC(=O)C4CCC4)cnn23)c1.

What is the InChIKey of N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclobutanecarboxamide?

The InChIKey is FUYMEBCETNSXJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31ClN6O5S/c1-19-9-10-24(32)25(15-19)35-27-22(30(40)37-13-11-31(12-14-37)23-8-3-2-5-21(23)18-43-31)16-33-28-26(17-34-38(27)28)44(41,42)36-29(39)20-6-4-7-20/h2-3,5,8-10,15-17,20,35H,4,6-7,11-14,18H2,1H3,(H,36,39).

What are the key properties of N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclobutanecarboxamide?

N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclobutanecarboxamide has a molecular weight of 635.15 g/mol, XLogP of 4.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-(2-chloro-5-methylanilino)-6-(spiro[1H-2-benzofuran-3,4'-piperidine]-1'-carbonyl)pyrazolo[1,5-a]pyrimidin-3-yl]sulfonylcyclobutanecarboxamide is sourced from PubChem (CID 90312779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).