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-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate

C36H41F3N6O4 — CID 90102084

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-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3cccc(F)c3C2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C36H41F3N6O4/c1-21-15-42(26(18-44(21)34(48)49-35(2,3)4)17-43-16-23-8-7-9-27(38)31(23)33(43)47)19-30(46)45-20-36(5,6)32-29(45)14-25(40-41-32)12-22-10-11-24(37)13-28(22)39/h7-11,13-14,21,26H,12,15-20H2,1-6H3/t21-,26+/m1/s1
InChIKeyGERLRTZTZKNQDF-RLWLMLJZSA-N
MW678.76 g/mol
LogP5.07
Rot. Bonds6

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-3-oxo-1H-isoindol-2-yl)methyl]-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-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate (PubChem CID 90102084) 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-3-oxo-1H-isoindol-2-yl)methyl]-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-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate
PubChem CID90102084
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-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3cccc(F)c3C2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C36H41F3N6O4/c1-21-15-42(26(18-44(21)34(48)49-35(2,3)4)17-43-16-23-8-7-9-27(38)31(23)33(43)47)19-30(46)45-20-36(5,6)32-29(45)14-25(40-41-32)12-22-10-11-24(37)13-28(22)39/h7-11,13-14,21,26H,12,15-20H2,1-6H3/t21-,26+/m1/s1
InChIKeyGERLRTZTZKNQDF-RLWLMLJZSA-N
XLogP5.07
TPSA99.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.76
LogP ≤ 55.07
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-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate with MolForge

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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-3-oxo-1H-isoindol-2-yl)methyl]-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-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate (CID 90102084) 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-3-oxo-1H-isoindol-2-yl)methyl]-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-3-oxo-1H-isoindol-2-yl)methyl]-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-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3cccc(F)c3C2=O)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-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is GERLRTZTZKNQDF-RLWLMLJZSA-N. The full InChI is InChI=1S/C36H41F3N6O4/c1-21-15-42(26(18-44(21)34(48)49-35(2,3)4)17-43-16-23-8-7-9-27(38)31(23)33(43)47)19-30(46)45-20-36(5,6)32-29(45)14-25(40-41-32)12-22-10-11-24(37)13-28(22)39/h7-11,13-14,21,26H,12,15-20H2,1-6H3/t21-,26+/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-3-oxo-1H-isoindol-2-yl)methyl]-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-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 678.76 g/mol, XLogP of 5.07, 6 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-3-oxo-1H-isoindol-2-yl)methyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 90102084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).