[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]-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

C124H138ClF15N20O5 — CID 157304555

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]-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

[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]-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 (PubChem CID 157304555) has the molecular formula C124H138ClF15N20O5 and a molecular weight of 2309.03 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]-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.

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]-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
• PubChem CID: 157304555
• Molecular Formula: C124H138ClF15N20O5
• Molecular Weight: 2309.03 g/mol
• Exact Mass: 2307.06
• 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]-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
• SMILES: 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
• InChI: InChI=1S/C34H37F4N5O.C33H34ClF4N5O.C29H34F5N5O.C28H33F2N5O2/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;1-7-16-10-9-11-17(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);8-15H,6-7,16-17H2,1-5H3,(H3,39,40,44);9-13H,7-8,14-15H2,1-6H3,(H3,35,36,40);9-13,15H,7-8,14H2,1-6H3,(H3,31,32,37)
• InChIKey: BCHNDTOFRHXHDV-UHFFFAOYSA-N
• XLogP: 29.44
• TPSA: 321.79 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 27
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2309.03
LogP ≤ 5	29.44
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

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]-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?

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]-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 (CID 157304555) 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]-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.

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]-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?

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]-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 is 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.

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]-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?

The InChIKey is BCHNDTOFRHXHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F4N5O.C33H34ClF4N5O.C29H34F5N5O.C28H33F2N5O2/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;1-7-16-10-9-11-17(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);8-15H,6-7,16-17H2,1-5H3,(H3,39,40,44);9-13H,7-8,14-15H2,1-6H3,(H3,35,36,40);9-13,15H,7-8,14H2,1-6H3,(H3,31,32,37).

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]-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?

[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]-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 has a molecular weight of 2309.03 g/mol, XLogP of 29.44, 27 rotatable bonds, 8 hydrogen bond donors, and 16 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]-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 is sourced from PubChem (CID 157304555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).