tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate

C36H41F3N6O4 — CID 90102087

IUPACtert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@H](C(=O)N2Cc3cccc(F)c3C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C36H41F3N6O4/c1-21-15-42(30(18-44(21)34(48)49-35(2,3)4)33(47)43-16-23-8-7-9-27(38)26(23)17-43)19-31(46)45-20-36(5,6)32-29(45)14-25(40-41-32)12-22-10-11-24(37)13-28(22)39/h7-11,13-14,21,30H,12,15-20H2,1-6H3/t21-,30+/m1/s1
InChIKeyGAJIVAYMLRCTPX-DFXYEROKSA-N
MW678.76 g/mol
LogP4.96
Rot. Bonds5

About tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate (PubChem CID 90102087) has the molecular formula C36H41F3N6O4 and a molecular weight of 678.76 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate
PubChem CID90102087
Molecular FormulaC36H41F3N6O4
Molecular Weight678.76 g/mol
Exact Mass678.31
IUPAC Nametert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@H](C(=O)N2Cc3cccc(F)c3C2)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C36H41F3N6O4/c1-21-15-42(30(18-44(21)34(48)49-35(2,3)4)33(47)43-16-23-8-7-9-27(38)26(23)17-43)19-31(46)45-20-36(5,6)32-29(45)14-25(40-41-32)12-22-10-11-24(37)13-28(22)39/h7-11,13-14,21,30H,12,15-20H2,1-6H3/t21-,30+/m1/s1
InChIKeyGAJIVAYMLRCTPX-DFXYEROKSA-N
XLogP4.96
TPSA99.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500678.76
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(5-hydroxy-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate
CID 118364242
tert-butyl (2R,5S)-5-[(3,4-dimethyl-5-oxo-2H-pyrrol-1-yl)methyl]-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 90102756
tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[[(3S)-3-fluoropyrrolidin-1-yl]methyl]-2-methylpiperazine-1-carboxylate
CID 155408040
tert-butyl (2R,5S)-5-[[(3R,5R)-3,5-dimethylmorpholin-4-yl]methyl]-4-[2-[3-[(4-fluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 90101865
tert-butyl (2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2-ethyl-5-oxomorpholin-4-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 90102632
tert-butyl (2R,5R)-5-(chloromethyl)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 86724042
tert-butyl 4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-5-[(2,5-dimethylpyrazol-3-yl)methyl]-2-methylpiperazine-1-carboxylate
CID 90103027
tert-butyl (2R,5R)-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 70981774
tert-butyl (2R,5S)-5-[(5-fluoro-3-oxo-1H-isoindol-2-yl)methyl]-4-[2-[6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-c]pyridin-1-yl]-2-oxoethyl]-2-methylpiperazine-1-carboxylate
CID 90102797
(2R,5S)-4-[2-[6-[(2,4-difluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-[(7-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylic acid
CID 154439527
tert-butyl (2R,5R)-4-[2-[5-[tert-butyl(dimethyl)silyl]oxy-6-[(4-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-5-(hydroxymethyl)-2-methylpiperazine-1-carboxylate
CID 170603051
tert-butyl (2R,5S)-4-[2-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-oxoethyl]-2-methyl-5-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazine-1-carboxylate;1-[6-[(2-fluorophenyl)methyl]-3,3-dimethyl-2H-pyrrolo[3,2-b]pyridin-1-yl]-2-[(2R,5R)-5-methyl-2-[[(3R)-3-methylmorpholin-4-yl]methyl]piperazin-1-yl]ethanone
CID 158969586

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate (CID 90102087) is tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@H](C(=O)N2Cc3cccc(F)c3C2)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate?
The InChIKey is GAJIVAYMLRCTPX-DFXYEROKSA-N. The full InChI is InChI=1S/C36H41F3N6O4/c1-21-15-42(30(18-44(21)34(48)49-35(2,3)4)33(47)43-16-23-8-7-9-27(38)26(23)17-43)19-31(46)45-20-36(5,6)32-29(45)14-25(40-41-32)12-22-10-11-24(37)13-28(22)39/h7-11,13-14,21,30H,12,15-20H2,1-6H3/t21-,30+/m1/s1.
What are the key properties of tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate?
tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate has a molecular weight of 678.76 g/mol, XLogP of 4.96, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-5-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90102087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).