[2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane

C189H209ClF21N29O7 — CID 162013043

IUPAC[2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane
SMILESC.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(C)c(NC(N)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(Cl)c(NC(N)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(C(=O)C(C)C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(CC(C)(C)C(F)(F)F)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.Cc1cc(F)c(C(C)C)c(CN2Cc3nn(-c4c(C)cccc4C)c(-c4ccc(C(N)=O)cc4)c3C2)c1
InChIInChI=1S/C34H37F4N5O.C33H34ClF4N5O.C33H34F5N5O.C31H33FN4O.C29H34F5N5O.C28H33F2N5O2.CH4/c1-7-21-10-9-11-22(8-2)29(21)43-30(25-15-20(4)28(16-27(25)35)40-32(39)44)26-18-42(33(5,6)31(26)41-43)17-23-12-13-24(14-19(23)3)34(36,37)38;1-6-19-9-8-10-20(7-2)28(19)43-29(23-14-25(34)27(15-26(23)35)40-31(39)44)24-17-42(32(4,5)30(24)41-43)16-21-11-12-22(13-18(21)3)33(36,37)38;1-6-19-9-8-10-20(7-2)28(19)43-29(23-14-26(35)27(15-25(23)34)40-31(39)44)24-17-42(32(4,5)30(24)41-43)16-21-11-12-22(13-18(21)3)33(36,37)38;1-18(2)28-24(13-19(3)14-26(28)32)15-35-16-25-27(17-35)34-36(29-20(4)7-6-8-21(29)5)30(25)22-9-11-23(12-10-22)31(33)37;1-7-16-10-9-11-17(8-2)23(16)39-24(18-12-21(31)22(13-20(18)30)36-26(35)40)19-14-38(28(5,6)25(19)37-39)15-27(3,4)29(32,33)34;1-7-16-10-9-11-17(8-2)23(16)35-24(18-12-21(30)22(13-20(18)29)32-27(31)37)19-14-34(26(36)15(3)4)28(5,6)25(19)33-35;/h9-16H,7-8,17-18H2,1-6H3,(H3,39,40,44);2*8-15H,6-7,16-17H2,1-5H3,(H3,39,40,44);6-14,18H,15-17H2,1-5H3,(H2,33,37);9-13H,7-8,14-15H2,1-6H3,(H3,35,36,40);9-13,15H,7-8,14H2,1-6H3,(H3,31,32,37);1H4
InChIKeyYTSOTOQCZGDYTK-UHFFFAOYSA-N
MW3433.36 g/mol
LogP44.43
Rot. Bonds40

About [2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane

[2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane (PubChem CID 162013043) has the molecular formula C189H209ClF21N29O7 and a molecular weight of 3433.36 g/mol. Its IUPAC name is [2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane.

Molecular Properties

Compound Name[2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane
PubChem CID162013043
Molecular FormulaC189H209ClF21N29O7
Molecular Weight3433.36 g/mol
Exact Mass3430.62
IUPAC Name[2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane
SMILESC.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(C)c(NC(N)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(Cl)c(NC(N)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(C(=O)C(C)C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(CC(C)(C)C(F)(F)F)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.Cc1cc(F)c(C(C)C)c(CN2Cc3nn(-c4c(C)cccc4C)c(-c4ccc(C(N)=O)cc4)c3C2)c1
InChIInChI=1S/C34H37F4N5O.C33H34ClF4N5O.C33H34F5N5O.C31H33FN4O.C29H34F5N5O.C28H33F2N5O2.CH4/c1-7-21-10-9-11-22(8-2)29(21)43-30(25-15-20(4)28(16-27(25)35)40-32(39)44)26-18-42(33(5,6)31(26)41-43)17-23-12-13-24(14-19(23)3)34(36,37)38;1-6-19-9-8-10-20(7-2)28(19)43-29(23-14-25(34)27(15-26(23)35)40-31(39)44)24-17-42(32(4,5)30(24)41-43)16-21-11-12-22(13-18(21)3)33(36,37)38;1-6-19-9-8-10-20(7-2)28(19)43-29(23-14-26(35)27(15-25(23)34)40-31(39)44)24-17-42(32(4,5)30(24)41-43)16-21-11-12-22(13-18(21)3)33(36,37)38;1-18(2)28-24(13-19(3)14-26(28)32)15-35-16-25-27(17-35)34-36(29-20(4)7-6-8-21(29)5)30(25)22-9-11-23(12-10-22)31(33)37;1-7-16-10-9-11-17(8-2)23(16)39-24(18-12-21(31)22(13-20(18)30)36-26(35)40)19-14-38(28(5,6)25(19)37-39)15-27(3,4)29(32,33)34;1-7-16-10-9-11-17(8-2)23(16)35-24(18-12-21(30)22(13-20(18)29)32-27(31)37)19-14-34(26(36)15(3)4)28(5,6)25(19)33-35;/h9-16H,7-8,17-18H2,1-6H3,(H3,39,40,44);2*8-15H,6-7,16-17H2,1-5H3,(H3,39,40,44);6-14,18H,15-17H2,1-5H3,(H2,33,37);9-13H,7-8,14-15H2,1-6H3,(H3,35,36,40);9-13,15H,7-8,14H2,1-6H3,(H3,31,32,37);1H4
InChIKeyYTSOTOQCZGDYTK-UHFFFAOYSA-N
XLogP44.43
TPSA462.12 Ų
H-Bond Donors11
H-Bond Acceptors24
Rotatable Bonds40
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003433.36
LogP ≤ 544.43
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1024

Analyze [2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane?
The IUPAC name of [2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane (CID 162013043) is [2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane.
What is the SMILES notation for [2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane?
The canonical SMILES for [2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane is C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(C)c(NC(N)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(Cl)c(NC(N)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(C(=O)C(C)C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(CC(C)(C)C(F)(F)F)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1cc(F)c(NC(N)=O)cc1F)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.Cc1cc(F)c(C(C)C)c(CN2Cc3nn(-c4c(C)cccc4C)c(-c4ccc(C(N)=O)cc4)c3C2)c1.
What is the InChIKey of [2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane?
The InChIKey is YTSOTOQCZGDYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F4N5O.C33H34ClF4N5O.C33H34F5N5O.C31H33FN4O.C29H34F5N5O.C28H33F2N5O2.CH4/c1-7-21-10-9-11-22(8-2)29(21)43-30(25-15-20(4)28(16-27(25)35)40-32(39)44)26-18-42(33(5,6)31(26)41-43)17-23-12-13-24(14-19(23)3)34(36,37)38;1-6-19-9-8-10-20(7-2)28(19)43-29(23-14-25(34)27(15-26(23)35)40-31(39)44)24-17-42(32(4,5)30(24)41-43)16-21-11-12-22(13-18(21)3)33(36,37)38;1-6-19-9-8-10-20(7-2)28(19)43-29(23-14-26(35)27(15-25(23)34)40-31(39)44)24-17-42(32(4,5)30(24)41-43)16-21-11-12-22(13-18(21)3)33(36,37)38;1-18(2)28-24(13-19(3)14-26(28)32)15-35-16-25-27(17-35)34-36(29-20(4)7-6-8-21(29)5)30(25)22-9-11-23(12-10-22)31(33)37;1-7-16-10-9-11-17(8-2)23(16)39-24(18-12-21(31)22(13-20(18)30)36-26(35)40)19-14-38(28(5,6)25(19)37-39)15-27(3,4)29(32,33)34;1-7-16-10-9-11-17(8-2)23(16)35-24(18-12-21(30)22(13-20(18)29)32-27(31)37)19-14-34(26(36)15(3)4)28(5,6)25(19)33-35;/h9-16H,7-8,17-18H2,1-6H3,(H3,39,40,44);2*8-15H,6-7,16-17H2,1-5H3,(H3,39,40,44);6-14,18H,15-17H2,1-5H3,(H2,33,37);9-13H,7-8,14-15H2,1-6H3,(H3,35,36,40);9-13,15H,7-8,14H2,1-6H3,(H3,31,32,37);1H4.
What are the key properties of [2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane?
[2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane has a molecular weight of 3433.36 g/mol, XLogP of 44.43, 40 rotatable bonds, 11 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(2-methylpropanoyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-5-fluoro-2-methylphenyl]urea;[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-(3,3,3-trifluoro-2,2-dimethylpropyl)-4H-pyrrolo[3,4-c]pyrazol-3-yl]-2,5-difluorophenyl]urea;4-[2-(2,6-dimethylphenyl)-5-[(3-fluoro-5-methyl-2-propan-2-ylphenyl)methyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-3-yl]benzamide;methane is sourced from PubChem (CID 162013043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).