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

C25H28Cl2F3N7O3S — CID 58029360

About 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

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 58029360) has the molecular formula C25H28Cl2F3N7O3S and a molecular weight of 634.51 g/mol. Its IUPAC name is 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: 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: 58029360
• Molecular Formula: C25H28Cl2F3N7O3S
• Molecular Weight: 634.51 g/mol
• Exact Mass: 633.13
• IUPAC Name: 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: CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCN(CC(F)(F)F)CC3)n2n1
• InChI: InChI=1S/C25H28Cl2F3N7O3S/c1-41(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/h5-6,12-14,20,33H,2-4,7-11,15H2,1H3/t20-/m0/s1
• InChIKey: NTLZKRJORFKRAT-FQEVSTJZSA-N
• XLogP: 4.46
• TPSA: 103.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.51
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 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 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 58029360) is 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 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 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 CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCC[C@H]1c1cc2nc(Cl)cc(N3CCN(CC(F)(F)F)CC3)n2n1.

What is the InChIKey of 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 NTLZKRJORFKRAT-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H28Cl2F3N7O3S/c1-41(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/h5-6,12-14,20,33H,2-4,7-11,15H2,1H3/t20-/m0/s1.

What are the key properties of 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?

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 634.51 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 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 58029360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).