[4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate

C25H26ClF6N7O3 — CID 87748917

About [4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate

[4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 87748917) has the molecular formula C25H26ClF6N7O3 and a molecular weight of 621.97 g/mol. Its IUPAC name is [4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate
• PubChem CID: 87748917
• Molecular Formula: C25H26ClF6N7O3
• Molecular Weight: 621.97 g/mol
• Exact Mass: 621.17
• IUPAC Name: [4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate
• SMILES: Cc1c(OCCN2CCCC2)cc(Cl)cc1N1CCN(c2ncnc3c2c(C(F)(F)F)nn3OC(=O)C(F)(F)F)CC1
• InChI: InChI=1S/C25H26ClF6N7O3/c1-15-17(12-16(26)13-18(15)41-11-10-36-4-2-3-5-36)37-6-8-38(9-7-37)21-19-20(24(27,28)29)35-39(22(19)34-14-33-21)42-23(40)25(30,31)32/h12-14H,2-11H2,1H3
• InChIKey: NTHSLXDLMNXECL-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 88.85 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.97
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of [4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate?

The IUPAC name of [4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate (CID 87748917) is [4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate.

What is the SMILES notation for [4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate?

The canonical SMILES for [4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate is Cc1c(OCCN2CCCC2)cc(Cl)cc1N1CCN(c2ncnc3c2c(C(F)(F)F)nn3OC(=O)C(F)(F)F)CC1.

What is the InChIKey of [4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate?

The InChIKey is NTHSLXDLMNXECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClF6N7O3/c1-15-17(12-16(26)13-18(15)41-11-10-36-4-2-3-5-36)37-6-8-38(9-7-37)21-19-20(24(27,28)29)35-39(22(19)34-14-33-21)42-23(40)25(30,31)32/h12-14H,2-11H2,1H3.

What are the key properties of [4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate?

[4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 621.97 g/mol, XLogP of 4.13, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[5-chloro-2-methyl-3-(2-pyrrolidin-1-ylethoxy)phenyl]piperazin-1-yl]-3-(trifluoromethyl)pyrazolo[5,4-d]pyrimidin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87748917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).