3-chloro-4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole
C131H136Cl3F4N17 — CID 157112270
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-chloro-4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]cc(Cl)c13)CN(Cc1ccc(Cl)cc1F)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]ccc13)CN(Cc1ccc(F)cc1Cl)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]ccc13)CN(Cc1ccc(F)cc1F)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]ccc13)CN(Cc1ccncc1)C2(C)C
InChIInChI=1S/C33H33Cl2FN4.C33H34ClFN4.C33H34F2N4.C32H35N5/c1-6-20-9-8-10-21(7-2)30(20)40-31(24-14-11-19(3)29-28(24)26(35)16-37-29)25-18-39(33(4,5)32(25)38-40)17-22-12-13-23(34)15-27(22)36;1-6-21-9-8-10-22(7-2)30(21)39-31(26-14-11-20(3)29-25(26)15-16-36-29)27-19-38(33(4,5)32(27)37-39)18-23-12-13-24(35)17-28(23)34;1-6-21-9-8-10-22(7-2)30(21)39-31(26-14-11-20(3)29-25(26)15-16-36-29)27-19-38(33(4,5)32(27)37-39)18-23-12-13-24(34)17-28(23)35;1-6-23-9-8-10-24(7-2)29(23)37-30(26-12-11-21(3)28-25(26)15-18-34-28)27-20-36(32(4,5)31(27)35-37)19-22-13-16-33-17-14-22/h8-16,37H,6-7,17-18H2,1-5H3;2*8-17,36H,6-7,18-19H2,1-5H3;8-18,34H,6-7,19-20H2,1-5H3
InChIKeyAGZLCNIESJEJLS-UHFFFAOYSA-N
MW2131.00 g/mol
LogP32.73
Rot. Bonds24
About 3-chloro-4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole
3-chloro-4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole (PubChem CID 157112270) has the molecular formula C131H136Cl3F4N17 and a molecular weight of 2131.00 g/mol. Its IUPAC name is 3-chloro-4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole.
Molecular Properties
| Compound Name | 3-chloro-4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole |
|---|---|
| PubChem CID | 157112270 |
| Molecular Formula | C131H136Cl3F4N17 |
| Molecular Weight | 2131.00 g/mol |
| Exact Mass | 2128.02 |
| IUPAC Name | 3-chloro-4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole |
| SMILES | CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]cc(Cl)c13)CN(Cc1ccc(Cl)cc1F)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]ccc13)CN(Cc1ccc(F)cc1Cl)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]ccc13)CN(Cc1ccc(F)cc1F)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]ccc13)CN(Cc1ccncc1)C2(C)C |
| InChI | InChI=1S/C33H33Cl2FN4.C33H34ClFN4.C33H34F2N4.C32H35N5/c1-6-20-9-8-10-21(7-2)30(20)40-31(24-14-11-19(3)29-28(24)26(35)16-37-29)25-18-39(33(4,5)32(25)38-40)17-22-12-13-23(34)15-27(22)36;1-6-21-9-8-10-22(7-2)30(21)39-31(26-14-11-20(3)29-25(26)15-16-36-29)27-19-38(33(4,5)32(27)37-39)18-23-12-13-24(35)17-28(23)34;1-6-21-9-8-10-22(7-2)30(21)39-31(26-14-11-20(3)29-25(26)15-16-36-29)27-19-38(33(4,5)32(27)37-39)18-23-12-13-24(34)17-28(23)35;1-6-23-9-8-10-24(7-2)29(23)37-30(26-12-11-21(3)28-25(26)15-18-34-28)27-20-36(32(4,5)31(27)35-37)19-22-13-16-33-17-14-22/h8-16,37H,6-7,17-18H2,1-5H3;2*8-17,36H,6-7,18-19H2,1-5H3;8-18,34H,6-7,19-20H2,1-5H3 |
| InChIKey | AGZLCNIESJEJLS-UHFFFAOYSA-N |
| XLogP | 32.73 |
| TPSA | 160.29 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 13 |
| Rotatable Bonds | 24 |
| Heavy Atoms | 155 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 2131.00 |
| LogP ≤ 5 | 32.73 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 13 |
Frequently Asked Questions
What is the IUPAC name of 3-chloro-4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole?
The IUPAC name of 3-chloro-4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole (CID 157112270) is 3-chloro-4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole.
What is the SMILES notation for 3-chloro-4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole?
The canonical SMILES for 3-chloro-4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole is CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]cc(Cl)c13)CN(Cc1ccc(Cl)cc1F)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]ccc13)CN(Cc1ccc(F)cc1Cl)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]ccc13)CN(Cc1ccc(F)cc1F)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]ccc13)CN(Cc1ccncc1)C2(C)C.
What is the InChIKey of 3-chloro-4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole?
The InChIKey is AGZLCNIESJEJLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33Cl2FN4.C33H34ClFN4.C33H34F2N4.C32H35N5/c1-6-20-9-8-10-21(7-2)30(20)40-31(24-14-11-19(3)29-28(24)26(35)16-37-29)25-18-39(33(4,5)32(25)38-40)17-22-12-13-23(34)15-27(22)36;1-6-21-9-8-10-22(7-2)30(21)39-31(26-14-11-20(3)29-25(26)15-16-36-29)27-19-38(33(4,5)32(27)37-39)18-23-12-13-24(35)17-28(23)34;1-6-21-9-8-10-22(7-2)30(21)39-31(26-14-11-20(3)29-25(26)15-16-36-29)27-19-38(33(4,5)32(27)37-39)18-23-12-13-24(34)17-28(23)35;1-6-23-9-8-10-24(7-2)29(23)37-30(26-12-11-21(3)28-25(26)15-18-34-28)27-20-36(32(4,5)31(27)35-37)19-22-13-16-33-17-14-22/h8-16,37H,6-7,17-18H2,1-5H3;2*8-17,36H,6-7,18-19H2,1-5H3;8-18,34H,6-7,19-20H2,1-5H3.
What are the key properties of 3-chloro-4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole?
3-chloro-4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole has a molecular weight of 2131.00 g/mol, XLogP of 32.73, 24 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[5-[(4-chloro-2-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(pyridin-4-ylmethyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole is sourced from PubChem (CID 157112270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
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