1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;(2R)-1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol

C50H58Cl4F6N12O — CID 142279199

About 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;(2R)-1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol

1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;(2R)-1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol (PubChem CID 142279199) has the molecular formula C50H58Cl4F6N12O and a molecular weight of 1098.90 g/mol. Its IUPAC name is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;(2R)-1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;(2R)-1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
• PubChem CID: 142279199
• Molecular Formula: C50H58Cl4F6N12O
• Molecular Weight: 1098.90 g/mol
• Exact Mass: 1096.35
• IUPAC Name: 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;(2R)-1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol
• SMILES: CC(C)N1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CCCN(C[C@@H](C)O)C4)C3)nc21
• InChI: InChI=1S/C25H29Cl2F3N6O.C25H29Cl2F3N6/c1-14(37)10-34-7-3-4-16(11-34)17-12-35(13-17)21-9-31-22-23(25(28,29)30)33-36(24(22)32-21)15(2)19-6-5-18(26)8-20(19)27;1-14(2)34-8-4-5-16(11-34)17-12-35(13-17)21-10-31-22-23(25(28,29)30)33-36(24(22)32-21)15(3)19-7-6-18(26)9-20(19)27/h5-6,8-9,14-17,37H,3-4,7,10-13H2,1-2H3;6-7,9-10,14-17H,4-5,8,11-13H2,1-3H3/t14-,15?,16?;/m1./s1
• InChIKey: UOMWYMBUPDALEF-JCHXJIJESA-N
• XLogP: 11.61
• TPSA: 120.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1098.90
LogP ≤ 5	11.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;(2R)-1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol?

The IUPAC name of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;(2R)-1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol (CID 142279199) is 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;(2R)-1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol.

What is the SMILES notation for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;(2R)-1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol?

The canonical SMILES for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;(2R)-1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol is CC(C)N1CCCC(C2CN(c3cnc4c(C(F)(F)F)nn(C(C)c5ccc(Cl)cc5Cl)c4n3)C2)C1.CC(c1ccc(Cl)cc1Cl)n1nc(C(F)(F)F)c2ncc(N3CC(C4CCCN(C[C@@H](C)O)C4)C3)nc21.

What is the InChIKey of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;(2R)-1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol?

The InChIKey is UOMWYMBUPDALEF-JCHXJIJESA-N. The full InChI is InChI=1S/C25H29Cl2F3N6O.C25H29Cl2F3N6/c1-14(37)10-34-7-3-4-16(11-34)17-12-35(13-17)21-9-31-22-23(25(28,29)30)33-36(24(22)32-21)15(2)19-6-5-18(26)8-20(19)27;1-14(2)34-8-4-5-16(11-34)17-12-35(13-17)21-10-31-22-23(25(28,29)30)33-36(24(22)32-21)15(3)19-7-6-18(26)9-20(19)27/h5-6,8-9,14-17,37H,3-4,7,10-13H2,1-2H3;6-7,9-10,14-17H,4-5,8,11-13H2,1-3H3/t14-,15?,16?;/m1./s1.

What are the key properties of 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;(2R)-1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol?

1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;(2R)-1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol has a molecular weight of 1098.90 g/mol, XLogP of 11.61, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(2,4-dichlorophenyl)ethyl]-6-[3-(1-propan-2-ylpiperidin-3-yl)azetidin-1-yl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazine;(2R)-1-[3-[1-[1-[1-(2,4-dichlorophenyl)ethyl]-3-(trifluoromethyl)pyrazolo[3,4-b]pyrazin-6-yl]azetidin-3-yl]piperidin-1-yl]propan-2-ol is sourced from PubChem (CID 142279199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).