[2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate

C81H89F8IN10O7 — CID 159363825

IUPAC[2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
SMILESCC(=O)CN(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCI)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCOC(=O)CN(C)C)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C
InChIInChI=1S/C40H43F4N5O4.C36H35F4IN4O2.C5H11NO/c1-8-25-11-10-12-26(9-2)34(25)49-35(29-15-16-32(41)36-30(29)17-18-48(36)38(51)53-23-52-33(50)22-46(6)7)31-21-47(39(4,5)37(31)45-49)20-27-13-14-28(19-24(27)3)40(42,43)44;1-6-22-9-8-10-23(7-2)30(22)45-31(26-13-14-29(37)32-27(26)15-16-44(32)34(46)47-20-41)28-19-43(35(4,5)33(28)42-45)18-24-11-12-25(17-21(24)3)36(38,39)40;1-5(7)4-6(2)3/h10-19H,8-9,20-23H2,1-7H3;8-17H,6-7,18-20H2,1-5H3;4H2,1-3H3
InChIKeyLIWHTRWMPROJKW-UHFFFAOYSA-N
MW1593.55 g/mol
LogP18.23
Rot. Bonds19

About [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate

[2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (PubChem CID 159363825) has the molecular formula C81H89F8IN10O7 and a molecular weight of 1593.55 g/mol. Its IUPAC name is [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
PubChem CID159363825
Molecular FormulaC81H89F8IN10O7
Molecular Weight1593.55 g/mol
Exact Mass1592.58
IUPAC Name[2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
SMILESCC(=O)CN(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCI)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCOC(=O)CN(C)C)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C
InChIInChI=1S/C40H43F4N5O4.C36H35F4IN4O2.C5H11NO/c1-8-25-11-10-12-26(9-2)34(25)49-35(29-15-16-32(41)36-30(29)17-18-48(36)38(51)53-23-52-33(50)22-46(6)7)31-21-47(39(4,5)37(31)45-49)20-27-13-14-28(19-24(27)3)40(42,43)44;1-6-22-9-8-10-23(7-2)30(22)45-31(26-13-14-29(37)32-27(26)15-16-44(32)34(46)47-20-41)28-19-43(35(4,5)33(28)42-45)18-24-11-12-25(17-21(24)3)36(38,39)40;1-5(7)4-6(2)3/h10-19H,8-9,20-23H2,1-7H3;8-17H,6-7,18-20H2,1-5H3;4H2,1-3H3
InChIKeyLIWHTRWMPROJKW-UHFFFAOYSA-N
XLogP18.23
TPSA154.43 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds19
Heavy Atoms107
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001593.55
LogP ≤ 518.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate with MolForge

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Related Compounds

[2-(dimethylamino)acetyl]oxymethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
CID 139533058
(2-aminoacetyl)oxymethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
CID 139533082
iodomethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
CID 139533114
[(2S)-2-amino-3-methylbutanoyl]oxymethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
CID 139533128
(2-amino-3-methylbutanoyl)oxymethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
CID 139533129
[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]oxymethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
CID 139533160
4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
CID 139533229
[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
CID 139533256
[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]oxymethyl 4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate
CID 139533257
[2-(Dimethylamino)acetyl]oxymethyl 5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-11-ethyl-18-fluoro-1,6,6,18-tetramethyl-5,8,9,20-tetrazahexacyclo[14.7.0.02,9.03,7.010,15.019,23]tricosa-2,7,10,12,14,16,19(23),21-octaene-20-carboxylate
CID 139543363
4-[[4-[5-[[2,4-bis(trifluoromethyl)phenyl]methyl]-2-(2,6-diethylphenyl)-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-ol
CID 139543368
4-[[4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindol-1-yl]methyl]-5-methyl-1,3-dioxol-2-one
CID 147450104

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
The IUPAC name of [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate (CID 159363825) is [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate.
What is the SMILES notation for [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
The canonical SMILES for [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate is CC(=O)CN(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCI)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.CCc1cccc(CC)c1-n1nc2c(c1-c1ccc(F)c3c1ccn3C(=O)OCOC(=O)CN(C)C)CN(Cc1ccc(C(F)(F)F)cc1C)C2(C)C.
What is the InChIKey of [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
The InChIKey is LIWHTRWMPROJKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H43F4N5O4.C36H35F4IN4O2.C5H11NO/c1-8-25-11-10-12-26(9-2)34(25)49-35(29-15-16-32(41)36-30(29)17-18-48(36)38(51)53-23-52-33(50)22-46(6)7)31-21-47(39(4,5)37(31)45-49)20-27-13-14-28(19-24(27)3)40(42,43)44;1-6-22-9-8-10-23(7-2)30(22)45-31(26-13-14-29(37)32-27(26)15-16-44(32)34(46)47-20-41)28-19-43(35(4,5)33(28)42-45)18-24-11-12-25(17-21(24)3)36(38,39)40;1-5(7)4-6(2)3/h10-19H,8-9,20-23H2,1-7H3;8-17H,6-7,18-20H2,1-5H3;4H2,1-3H3.
What are the key properties of [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate?
[2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate has a molecular weight of 1593.55 g/mol, XLogP of 18.23, 19 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)acetyl]oxymethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate;1-(dimethylamino)propan-2-one;iodomethyl 4-[2-(2,6-diethylphenyl)-6,6-dimethyl-5-[[2-methyl-4-(trifluoromethyl)phenyl]methyl]-4H-pyrrolo[3,4-c]pyrazol-3-yl]-7-fluoroindole-1-carboxylate is sourced from PubChem (CID 159363825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).