N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

C24H26Cl2F3N7O3S — CID 123156336

About N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide

N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (PubChem CID 123156336) has the molecular formula C24H26Cl2F3N7O3S and a molecular weight of 620.49 g/mol. Its IUPAC name is N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• PubChem CID: 123156336
• Molecular Formula: C24H26Cl2F3N7O3S
• Molecular Weight: 620.49 g/mol
• Exact Mass: 619.11
• IUPAC Name: N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide
• SMILES: CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(Cl)cc(N3CCNC(C(F)(F)F)C3)n2n1
• InChI: InChI=1S/C24H26Cl2F3N7O3S/c1-40(38,39)33-16-6-5-14(25)10-15(16)23(37)35-8-3-2-4-18(35)17-11-21-31-20(26)12-22(36(21)32-17)34-9-7-30-19(13-34)24(27,28)29/h5-6,10-12,18-19,30,33H,2-4,7-9,13H2,1H3
• InChIKey: UZGOAORIGPFWLM-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 111.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.49
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The IUPAC name of N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide (CID 123156336) is N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)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-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The canonical SMILES for N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is CS(=O)(=O)Nc1ccc(Cl)cc1C(=O)N1CCCCC1c1cc2nc(Cl)cc(N3CCNC(C(F)(F)F)C3)n2n1.

What is the InChIKey of N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

The InChIKey is UZGOAORIGPFWLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Cl2F3N7O3S/c1-40(38,39)33-16-6-5-14(25)10-15(16)23(37)35-8-3-2-4-18(35)17-11-21-31-20(26)12-22(36(21)32-17)34-9-7-30-19(13-34)24(27,28)29/h5-6,10-12,18-19,30,33H,2-4,7-9,13H2,1H3.

What are the key properties of N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide?

N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide has a molecular weight of 620.49 g/mol, XLogP of 4.12, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-2-[2-[5-chloro-7-[3-(trifluoromethyl)piperazin-1-yl]pyrazolo[1,5-a]pyrimidin-2-yl]piperidine-1-carbonyl]phenyl]methanesulfonamide is sourced from PubChem (CID 123156336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).