[2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate

C27H31FN4O3 — CID 158591131

IUPAC[2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCc1ccccc1C(CN(C)C)OC(=O)N1CC2=C(CN=C2NC(=O)c2ccc(F)cc2)C1(C)C
InChIInChI=1S/C27H31FN4O3/c1-17-8-6-7-9-20(17)23(16-31(4)5)35-26(34)32-15-21-22(27(32,2)3)14-29-24(21)30-25(33)18-10-12-19(28)13-11-18/h6-13,23H,14-16H2,1-5H3,(H,29,30,33)
InChIKeyPIVGLKGSWQCWCV-UHFFFAOYSA-N
MW478.57 g/mol
LogP4.11
Rot. Bonds5

About [2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate

[2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate (PubChem CID 158591131) has the molecular formula C27H31FN4O3 and a molecular weight of 478.57 g/mol. Its IUPAC name is [2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate.

Molecular Properties

Compound Name[2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate
PubChem CID158591131
Molecular FormulaC27H31FN4O3
Molecular Weight478.57 g/mol
Exact Mass478.24
IUPAC Name[2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate
SMILESCc1ccccc1C(CN(C)C)OC(=O)N1CC2=C(CN=C2NC(=O)c2ccc(F)cc2)C1(C)C
InChIInChI=1S/C27H31FN4O3/c1-17-8-6-7-9-20(17)23(16-31(4)5)35-26(34)32-15-21-22(27(32,2)3)14-29-24(21)30-25(33)18-10-12-19(28)13-11-18/h6-13,23H,14-16H2,1-5H3,(H,29,30,33)
InChIKeyPIVGLKGSWQCWCV-UHFFFAOYSA-N
XLogP4.11
TPSA74.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.57
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(1S)-2-[benzyl(methyl)amino]-1-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;[2-(dimethylamino)-1-(2-fluorophenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate;sulfane
CID 159283208
[2-(dimethylamino)-1-(2-fluorocyclohepta-1,4,6-trien-1-yl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 143492441
4-fluoro-N-[(2R)-2-methoxy-2-(2-methylphenyl)ethyl]benzamide
CID 97417642
[(2S)-1-(dimethylamino)-3-methylbutan-2-yl] 3-benzamido-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 58015627
[(2R)-2-(dimethylamino)-2-phenylethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 58015604
5-O-[(1S)-2-(dimethylamino)-1-phenylethyl] 2-O-ethyl 3-amino-6,6-dimethyl-4H-pyrrolo[3,4-c]pyrazole-2,5-dicarboxylate
CID 58015647
[2-(dimethylamino)-1-phenylethyl] 3-[(5-fluoropyrimidin-4-yl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate;oxirane
CID 87536142
[2-(dimethylamino)-1-phenylethyl] 6,6-dimethyl-3-[(2-phenylcyclopropanecarbonyl)amino]-1,4-dihydropyrrolo[3,4-d]pyrazole-5-carboxylate
CID 66941801
N-[5-[2-(3-fluorophenyl)-2-methoxyacetyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrol-3-yl]-1-trimethylsilylcyclobutane-1-carboxamide
CID 158754869
N-(4-fluorophenyl)-2-[3-[2-(2-methylphenyl)-2-(4-nitrophenoxy)ethyl]-2H-imidazol-1-yl]acetamide
CID 21443435
N-[(2S)-3-(dimethylamino)-2-methylpropyl]-4-fluorobenzamide
CID 2225924
4-[[5-[[(1S)-2-(dimethylamino)-1-phenylethyl]carbamoyl]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-d]pyrazol-3-yl]carbamoyl]benzoic acid;sulfane
CID 167663747

Frequently Asked Questions

What is the IUPAC name of [2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The IUPAC name of [2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate (CID 158591131) is [2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate.
What is the SMILES notation for [2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The canonical SMILES for [2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate is Cc1ccccc1C(CN(C)C)OC(=O)N1CC2=C(CN=C2NC(=O)c2ccc(F)cc2)C1(C)C.
What is the InChIKey of [2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate?
The InChIKey is PIVGLKGSWQCWCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31FN4O3/c1-17-8-6-7-9-20(17)23(16-31(4)5)35-26(34)32-15-21-22(27(32,2)3)14-29-24(21)30-25(33)18-10-12-19(28)13-11-18/h6-13,23H,14-16H2,1-5H3,(H,29,30,33).
What are the key properties of [2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate?
[2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(dimethylamino)-1-(2-methylphenyl)ethyl] 3-[(4-fluorobenzoyl)amino]-6,6-dimethyl-1,4-dihydropyrrolo[3,4-c]pyrrole-5-carboxylate is sourced from PubChem (CID 158591131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).