1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;ethane

C27H37Cl2FN6 — CID 142303189

About 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;ethane

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;ethane (PubChem CID 142303189) has the molecular formula C27H37Cl2FN6 and a molecular weight of 535.54 g/mol. Its IUPAC name is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;ethane.

Molecular Properties

• Compound Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;ethane
• PubChem CID: 142303189
• Molecular Formula: C27H37Cl2FN6
• Molecular Weight: 535.54 g/mol
• Exact Mass: 534.24
• IUPAC Name: 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;ethane
• SMILES: CC.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC(F)CC4)C(C)C3)cnc12
• InChI: InChI=1S/C25H31Cl2FN6.C2H6/c1-15-14-33(11-8-22(15)32-9-6-19(28)7-10-32)23-13-29-24-16(2)31-34(25(24)30-23)17(3)20-5-4-18(26)12-21(20)27;1-2/h4-5,12-13,15,17,19,22H,6-11,14H2,1-3H3;1-2H3/t15?,17-,22?;/m1./s1
• InChIKey: LNCNOCHJFZDAKR-WPISSQHZSA-N
• XLogP: 6.73
• TPSA: 50.08 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.54
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;ethane?

The IUPAC name of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;ethane (CID 142303189) is 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;ethane.

What is the SMILES notation for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;ethane?

The canonical SMILES for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;ethane is CC.Cc1nn([C@H](C)c2ccc(Cl)cc2Cl)c2nc(N3CCC(N4CCC(F)CC4)C(C)C3)cnc12.

What is the InChIKey of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;ethane?

The InChIKey is LNCNOCHJFZDAKR-WPISSQHZSA-N. The full InChI is InChI=1S/C25H31Cl2FN6.C2H6/c1-15-14-33(11-8-22(15)32-9-6-19(28)7-10-32)23-13-29-24-16(2)31-34(25(24)30-23)17(3)20-5-4-18(26)12-21(20)27;1-2/h4-5,12-13,15,17,19,22H,6-11,14H2,1-3H3;1-2H3/t15?,17-,22?;/m1./s1.

What are the key properties of 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;ethane?

1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;ethane has a molecular weight of 535.54 g/mol, XLogP of 6.73, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-[4-(4-fluoropiperidin-1-yl)-3-methylpiperidin-1-yl]-3-methylpyrazolo[3,4-b]pyrazine;ethane is sourced from PubChem (CID 142303189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).