5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen

C138H144ClF13N16 — CID 159739013

IUPAC5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c3c(c1)CC=N3)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]cc(Cl)c13)CN(Cc1ccccc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.[H][H]
InChIInChI=1S/2C35H37F3N4.C34H37ClN4.C34H31F7N4.H2/c2*1-7-23-10-9-11-24(8-2)31(23)42-32(28-15-12-21(3)30-27(28)16-17-39-30)29-20-41(34(5,6)33(29)40-42)19-25-13-14-26(18-22(25)4)35(36,37)38;1-7-23-14-11-15-24(8-2)31(23)39-32(26-17-16-22(4)30-29(26)28(35)18-36-30)27-20-38(34(5,6)33(27)37-39)19-25-13-10-9-12-21(25)3;1-5-19-8-7-9-20(6-2)29(19)45-30(23-14-21-12-13-42-28(21)27(35)15-23)25-18-44(32(3,4)31(25)43-45)17-22-10-11-24(33(36,37)38)16-26(22)34(39,40)41;/h2*9-18,39H,7-8,19-20H2,1-6H3;9-18,36H,7-8,19-20H2,1-6H3;7-11,13-16H,5-6,12,17-18H2,1-4H3;1H
InChIKeyNCEZSUUSUDXTJP-UHFFFAOYSA-N
MW2309.21 g/mol
LogP36.33
Rot. Bonds24

About 5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen

5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen (PubChem CID 159739013) has the molecular formula C138H144ClF13N16 and a molecular weight of 2309.21 g/mol. Its IUPAC name is 5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen.

Molecular Properties

Compound Name5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen
PubChem CID159739013
Molecular FormulaC138H144ClF13N16
Molecular Weight2309.21 g/mol
Exact Mass2307.12
IUPAC Name5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen
SMILESCCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c3c(c1)CC=N3)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]cc(Cl)c13)CN(Cc1ccccc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.[H][H]
InChIInChI=1S/2C35H37F3N4.C34H37ClN4.C34H31F7N4.H2/c2*1-7-23-10-9-11-24(8-2)31(23)42-32(28-15-12-21(3)30-27(28)16-17-39-30)29-20-41(34(5,6)33(29)40-42)19-25-13-14-26(18-22(25)4)35(36,37)38;1-7-23-14-11-15-24(8-2)31(23)39-32(26-17-16-22(4)30-29(26)28(35)18-36-30)27-20-38(34(5,6)33(27)37-39)19-25-13-10-9-12-21(25)3;1-5-19-8-7-9-20(6-2)29(19)45-30(23-14-21-12-13-42-28(21)27(35)15-23)25-18-44(32(3,4)31(25)43-45)17-22-10-11-24(33(36,37)38)16-26(22)34(39,40)41;/h2*9-18,39H,7-8,19-20H2,1-6H3;9-18,36H,7-8,19-20H2,1-6H3;7-11,13-16H,5-6,12,17-18H2,1-4H3;1H
InChIKeyNCEZSUUSUDXTJP-UHFFFAOYSA-N
XLogP36.33
TPSA143.97 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds24
Heavy Atoms168
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002309.21
LogP ≤ 536.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze 5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen with MolForge

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Related Compounds

3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole
CID 137351733
4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-methyl-1H-indole
CID 137351735
4-[5-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole
CID 137352115
4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-3-fluoro-1H-indole
CID 137352228
4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole
CID 137352697
4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole
CID 145744887
4-[2-(2,6-diethylphenyl)-5-[(2-fluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole
CID 145744888
5-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-1H-indole
CID 145744893
4-[5-[(2-chloro-4-fluorophenyl)methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole
CID 145744894
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-fluoro-1H-indole
CID 145744897
4-[2-(2,6-diethylphenyl)-5-[(3-fluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole
CID 145744898
3-chloro-4-[2-(2,6-diethylphenyl)-5-[(2,4-difluorophenyl)methyl]-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-1H-indole
CID 145744905

Frequently Asked Questions

What is the IUPAC name of 5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen?
The IUPAC name of 5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen (CID 159739013) is 5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen.
What is the SMILES notation for 5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen?
The canonical SMILES for 5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen is CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c3c(c1)CC=N3)CN(Cc1ccc(C(F)(F)F)cc1C(F)(F)F)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]cc(Cl)c13)CN(Cc1ccccc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(C)c3[nH]ccc13)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.[H][H].
What is the InChIKey of 5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen?
The InChIKey is NCEZSUUSUDXTJP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H37F3N4.C34H37ClN4.C34H31F7N4.H2/c2*1-7-23-10-9-11-24(8-2)31(23)42-32(28-15-12-21(3)30-27(28)16-17-39-30)29-20-41(34(5,6)33(29)40-42)19-25-13-14-26(18-22(25)4)35(36,37)38;1-7-23-14-11-15-24(8-2)31(23)39-32(26-17-16-22(4)30-29(26)28(35)18-36-30)27-20-38(34(5,6)33(27)37-39)19-25-13-10-9-12-21(25)3;1-5-19-8-7-9-20(6-2)29(19)45-30(23-14-21-12-13-42-28(21)27(35)15-23)25-18-44(32(3,4)31(25)43-45)17-22-10-11-24(33(36,37)38)16-26(22)34(39,40)41;/h2*9-18,39H,7-8,19-20H2,1-6H3;9-18,36H,7-8,19-20H2,1-6H3;7-11,13-16H,5-6,12,17-18H2,1-4H3;1H.
What are the key properties of 5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen?
5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen has a molecular weight of 2309.21 g/mol, XLogP of 36.33, 24 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoro-3H-indole;3-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[(2-methylphenyl)methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole;bis(4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-methyl-1H-indole);molecular hydrogen is sourced from PubChem (CID 159739013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).