7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide

C28H29ClFN7O3S — CID 151921750

About 7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide

7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide (PubChem CID 151921750) has the molecular formula C28H29ClFN7O3S and a molecular weight of 598.10 g/mol. Its IUPAC name is 7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide.

Molecular Properties

• Compound Name: 7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide
• PubChem CID: 151921750
• Molecular Formula: C28H29ClFN7O3S
• Molecular Weight: 598.10 g/mol
• Exact Mass: 597.17
• IUPAC Name: 7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide
• SMILES: CCCNS(=O)(=O)c1cnn2c(Nc3cc(C)ccc3Cl)c(C(=O)N3CC4(C3)CN(c3ccc(F)cc3)C4)cnc12
• InChI: InChI=1S/C28H29ClFN7O3S/c1-3-10-33-41(39,40)24-13-32-37-25(34-23-11-18(2)4-9-22(23)29)21(12-31-26(24)37)27(38)36-16-28(17-36)14-35(15-28)20-7-5-19(30)6-8-20/h4-9,11-13,33-34H,3,10,14-17H2,1-2H3
• InChIKey: SWXIHRDMKWQCKS-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 111.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.10
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide?

The IUPAC name of 7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide (CID 151921750) is 7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide.

What is the SMILES notation for 7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide?

The canonical SMILES for 7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide is CCCNS(=O)(=O)c1cnn2c(Nc3cc(C)ccc3Cl)c(C(=O)N3CC4(C3)CN(c3ccc(F)cc3)C4)cnc12.

What is the InChIKey of 7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide?

The InChIKey is SWXIHRDMKWQCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClFN7O3S/c1-3-10-33-41(39,40)24-13-32-37-25(34-23-11-18(2)4-9-22(23)29)21(12-31-26(24)37)27(38)36-16-28(17-36)14-35(15-28)20-7-5-19(30)6-8-20/h4-9,11-13,33-34H,3,10,14-17H2,1-2H3.

What are the key properties of 7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide?

7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide has a molecular weight of 598.10 g/mol, XLogP of 4.22, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-chloro-5-methylanilino)-6-[6-(4-fluorophenyl)-2,6-diazaspiro[3.3]heptane-2-carbonyl]-N-propylpyrazolo[1,5-a]pyrimidine-3-sulfonamide is sourced from PubChem (CID 151921750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).