tert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate

C36H42F2N6O4 — CID 90102622

IUPACtert-butyl (2R,5S)-4-[2-[3-[(2,4-difluorophenyl)methyl]-7,7-dimethyl-6H-pyrrolo[3,2-c]pyridazin-5-yl]-2-oxoethyl]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C36H42F2N6O4/c1-22-16-41(27(19-43(22)34(47)48-35(2,3)4)18-42-17-24-9-7-8-10-28(24)33(42)46)20-31(45)44-21-36(5,6)32-30(44)15-26(39-40-32)13-23-11-12-25(37)14-29(23)38/h7-12,14-15,22,27H,13,16-21H2,1-6H3/t22-,27+/m1/s1
InChIKeyYWSWHQJHUDBMSB-AMGIVPHBSA-N
MW660.77 g/mol
LogP4.94
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]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-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]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate (PubChem CID 90102622) has the molecular formula C36H42F2N6O4 and a molecular weight of 660.77 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]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-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]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate
PubChem CID90102622
Molecular FormulaC36H42F2N6O4
Molecular Weight660.77 g/mol
Exact Mass660.32
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]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate
SMILESC[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccccc3C2=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C36H42F2N6O4/c1-22-16-41(27(19-43(22)34(47)48-35(2,3)4)18-42-17-24-9-7-8-10-28(24)33(42)46)20-31(45)44-21-36(5,6)32-30(44)15-26(39-40-32)13-23-11-12-25(37)14-29(23)38/h7-12,14-15,22,27H,13,16-21H2,1-6H3/t22-,27+/m1/s1
InChIKeyYWSWHQJHUDBMSB-AMGIVPHBSA-N
XLogP4.94
TPSA99.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500660.77
LogP ≤ 54.94
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]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-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]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-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]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate (CID 90102622) 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]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-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]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-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]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate is C[C@@H]1CN(CC(=O)N2CC(C)(C)c3nnc(Cc4ccc(F)cc4F)cc32)[C@@H](CN2Cc3ccccc3C2=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]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate?
The InChIKey is YWSWHQJHUDBMSB-AMGIVPHBSA-N. The full InChI is InChI=1S/C36H42F2N6O4/c1-22-16-41(27(19-43(22)34(47)48-35(2,3)4)18-42-17-24-9-7-8-10-28(24)33(42)46)20-31(45)44-21-36(5,6)32-30(44)15-26(39-40-32)13-23-11-12-25(37)14-29(23)38/h7-12,14-15,22,27H,13,16-21H2,1-6H3/t22-,27+/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]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-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]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate has a molecular weight of 660.77 g/mol, XLogP of 4.94, 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]-2-methyl-5-[(3-oxo-1H-isoindol-2-yl)methyl]piperazine-1-carboxylate is sourced from PubChem (CID 90102622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).