azetidine;N-[2-[(2S)-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-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C56H69Cl3F6N16O6S2 — CID 159548611

About azetidine;N-[2-[(2S)-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-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

azetidine;N-[2-[(2S)-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-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 159548611) has the molecular formula C56H69Cl3F6N16O6S2 and a molecular weight of 1346.75 g/mol. Its IUPAC name is azetidine;N-[2-[(2S)-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-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: azetidine;N-[2-[(2S)-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-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 159548611
• Molecular Formula: C56H69Cl3F6N16O6S2
• Molecular Weight: 1346.75 g/mol
• Exact Mass: 1344.40
• IUPAC Name: azetidine;N-[2-[(2S)-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-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: C1CNC1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCN(CC(F)(F)F)CC3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCN(CC(F)(F)F)CC3)n2n1
• InChI: InChI=1S/C28H34ClF3N8O3S.C25H28Cl2F3N7O3S.C3H7N/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;1-41(39,40)33-18-6-5-16(26)12-17(18)24(38)36-7-3-2-4-20(36)19-13-22-31-21(27)14-23(37(22)32-19)35-10-8-34(9-11-35)15-25(28,29)30;1-2-4-3-1/h6-7,15-17,23,35H,2-5,8-14,18H2,1H3;5-6,12-14,20,33H,2-4,7-11,15H2,1H3;4H,1-3H2/t23-;20-;/m00./s1
• InChIKey: MFCMGYXMXAPDTK-ZWEOUNPOSA-N
• XLogP: 8.45
• TPSA: 221.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1346.75
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of azetidine;N-[2-[(2S)-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-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of azetidine;N-[2-[(2S)-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-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 159548611) is azetidine;N-[2-[(2S)-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-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

What is the SMILES notation for azetidine;N-[2-[(2S)-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-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for azetidine;N-[2-[(2S)-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-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is C1CNC1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCN(CC(F)(F)F)CC3)n2n1.CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(N3CCC3)cc(N3CCN(CC(F)(F)F)CC3)n2n1.

What is the InChIKey of azetidine;N-[2-[(2S)-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-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is MFCMGYXMXAPDTK-ZWEOUNPOSA-N. The full InChI is InChI=1S/C28H34ClF3N8O3S.C25H28Cl2F3N7O3S.C3H7N/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;1-41(39,40)33-18-6-5-16(26)12-17(18)24(38)36-7-3-2-4-20(36)19-13-22-31-21(27)14-23(37(22)32-19)35-10-8-34(9-11-35)15-25(28,29)30;1-2-4-3-1/h6-7,15-17,23,35H,2-5,8-14,18H2,1H3;5-6,12-14,20,33H,2-4,7-11,15H2,1H3;4H,1-3H2/t23-;20-;/m00./s1.

What are the key properties of azetidine;N-[2-[(2S)-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-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

azetidine;N-[2-[(2S)-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-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 1346.75 g/mol, XLogP of 8.45, 13 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for azetidine;N-[2-[(2S)-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-[4-chloro-2-[(2S)-2-[5-chloro-7-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 159548611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).