(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylic acid

C25H26Cl2F3N7O3 — CID 135353156

About (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylic acid

(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylic acid (PubChem CID 135353156) has the molecular formula C25H26Cl2F3N7O3 and a molecular weight of 600.43 g/mol. Its IUPAC name is (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylic acid
• PubChem CID: 135353156
• Molecular Formula: C25H26Cl2F3N7O3
• Molecular Weight: 600.43 g/mol
• Exact Mass: 599.14
• IUPAC Name: (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylic acid
• SMILES: CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CCN(C(=O)[C@H]4CCCCN4C(=O)O)CC3)nc21
• InChI: InChI=1S/C25H26Cl2F3N7O3/c1-14(16-6-5-15(26)12-17(16)27)37-22-20(21(33-37)25(28,29)30)31-13-19(32-22)34-8-10-35(11-9-34)23(38)18-4-2-3-7-36(18)24(39)40/h5-6,12-14,18H,2-4,7-11H2,1H3,(H,39,40)/t14?,18-/m1/s1
• InChIKey: YOOAPHOVRWSXLG-XPKAQORNSA-N
• XLogP: 4.94
• TPSA: 107.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.43
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylic acid?

The IUPAC name of (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylic acid (CID 135353156) is (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylic acid.

What is the SMILES notation for (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylic acid?

The canonical SMILES for (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylic acid is CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CCN(C(=O)[C@H]4CCCCN4C(=O)O)CC3)nc21.

What is the InChIKey of (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylic acid?

The InChIKey is YOOAPHOVRWSXLG-XPKAQORNSA-N. The full InChI is InChI=1S/C25H26Cl2F3N7O3/c1-14(16-6-5-15(26)12-17(16)27)37-22-20(21(33-37)25(28,29)30)31-13-19(32-22)34-8-10-35(11-9-34)23(38)18-4-2-3-7-36(18)24(39)40/h5-6,12-14,18H,2-4,7-11H2,1H3,(H,39,40)/t14?,18-/m1/s1.

What are the key properties of (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylic acid?

(2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylic acid has a molecular weight of 600.43 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[4-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]piperazine-1-carbonyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 135353156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).