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

C28H34ClF3N8O3S — CID 76668458

About N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (PubChem CID 76668458) has the molecular formula C28H34ClF3N8O3S and a molecular weight of 655.15 g/mol. Its IUPAC name is N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide
• PubChem CID: 76668458
• Molecular Formula: C28H34ClF3N8O3S
• Molecular Weight: 655.15 g/mol
• Exact Mass: 654.21
• IUPAC Name: N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)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(CC(F)(F)F)CC3)n2n1
• InChI: InChI=1S/C28H34ClF3N8O3S/c1-44(42,43)35-21-7-6-19(29)15-20(21)27(41)39-10-3-2-5-23(39)22-16-25-33-24(37-8-4-9-37)17-26(40(25)34-22)38-13-11-36(12-14-38)18-28(30,31)32/h6-7,15-17,23,35H,2-5,8-14,18H2,1H3
• InChIKey: WEJULTJIOWYZLQ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 106.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	655.15
LogP ≤ 5	4.02
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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide (CID 76668458) is N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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(CC(F)(F)F)CC3)n2n1.

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

The InChIKey is WEJULTJIOWYZLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34ClF3N8O3S/c1-44(42,43)35-21-7-6-19(29)15-20(21)27(41)39-10-3-2-5-23(39)22-16-25-33-24(37-8-4-9-37)17-26(40(25)34-22)38-13-11-36(12-14-38)18-28(30,31)32/h6-7,15-17,23,35H,2-5,8-14,18H2,1H3.

What are the key properties of N-[2-[2-[5-(azetidin-1-yl)-7-[4-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide has a molecular weight of 655.15 g/mol, XLogP of 4.02, 7 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-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]-4-chlorophenyl]methanesulfonamide is sourced from PubChem (CID 76668458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).