N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

C28H36ClFN8O3S — CID 76668125

About N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide

N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 76668125) has the molecular formula C28H36ClFN8O3S and a molecular weight of 619.17 g/mol. Its IUPAC name is N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
• PubChem CID: 76668125
• Molecular Formula: C28H36ClFN8O3S
• Molecular Weight: 619.17 g/mol
• Exact Mass: 618.23
• IUPAC Name: N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3CCC3)cc(N3CCN(CCF)CC3)n2n1
• InChI: InChI=1S/C28H36ClFN8O3S/c1-42(40,41)33-22-7-6-20(29)17-21(22)28(39)37-11-3-2-5-24(37)23-18-26-31-25(35-9-4-10-35)19-27(38(26)32-23)36-15-13-34(12-8-30)14-16-36/h6-7,17-19,24,33H,2-5,8-16H2,1H3
• InChIKey: ICLVDQHQKHIVGB-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 106.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	619.17
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?

The IUPAC name of N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 76668125) is N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide.

What is the SMILES notation for N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?

The canonical SMILES for N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(N3CCC3)cc(N3CCN(CCF)CC3)n2n1.

What is the InChIKey of N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?

The InChIKey is ICLVDQHQKHIVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36ClFN8O3S/c1-42(40,41)33-22-7-6-20(29)17-21(22)28(39)37-11-3-2-5-24(37)23-18-26-31-25(35-9-4-10-35)19-27(38(26)32-23)36-15-13-34(12-8-30)14-16-36/h6-7,17-19,24,33H,2-5,8-16H2,1H3.

What are the key properties of N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide?

N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 619.17 g/mol, XLogP of 3.42, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2-fluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 76668125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).