tert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate

C37H40FN7O2 — CID 59406975

IUPACtert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate
SMILESCc1c(N2CC3CN(Cc4ccccc4)CC3C2)nn2c(-c3ccnc(NC(=O)OC(C)(C)C)c3)c(-c3ccc(F)cc3)nc2c1C
InChIInChI=1S/C37H40FN7O2/c1-23-24(2)35(44-21-28-19-43(20-29(28)22-44)18-25-9-7-6-8-10-25)42-45-33(32(41-34(23)45)26-11-13-30(38)14-12-26)27-15-16-39-31(17-27)40-36(46)47-37(3,4)5/h6-17,28-29H,18-22H2,1-5H3,(H,39,40,46)
InChIKeyNFIBFUPJHBVKAI-UHFFFAOYSA-N
MW633.77 g/mol
LogP7.13
Rot. Bonds6

About tert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate

tert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate (PubChem CID 59406975) has the molecular formula C37H40FN7O2 and a molecular weight of 633.77 g/mol. Its IUPAC name is tert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate
PubChem CID59406975
Molecular FormulaC37H40FN7O2
Molecular Weight633.77 g/mol
Exact Mass633.32
IUPAC Nametert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate
SMILESCc1c(N2CC3CN(Cc4ccccc4)CC3C2)nn2c(-c3ccnc(NC(=O)OC(C)(C)C)c3)c(-c3ccc(F)cc3)nc2c1C
InChIInChI=1S/C37H40FN7O2/c1-23-24(2)35(44-21-28-19-43(20-29(28)22-44)18-25-9-7-6-8-10-25)42-45-33(32(41-34(23)45)26-11-13-30(38)14-12-26)27-15-16-39-31(17-27)40-36(46)47-37(3,4)5/h6-17,28-29H,18-22H2,1-5H3,(H,39,40,46)
InChIKeyNFIBFUPJHBVKAI-UHFFFAOYSA-N
XLogP7.13
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.77
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Pyrrolidinyl urea derivative 13
CID 71471488
3-{4,6-Diamino-2-[1-(2-fluorobenzyl)-1H-pyrazolo[3,4-b]pyridin-3-yl]pyrimidin-5-yl}-5,5-dimethyl-1,3-oxazolidin-2-one
CID 56645935
6-(2,5-Diazabicyclo[2.2.1]heptan-2-yl)-2-(4-fluorophenyl)-3-pyridin-4-ylimidazo[1,2-b]pyridazine
CID 74396249
N-(6-(4-(4-Fluorophenyl)-1-propyl-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)pivalamide
CID 90240355
N-(6-(4-(4-fluorophenyl)-1-(2-(pyridin-3-yl)ethyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)pivalamide
CID 118538628
N-(6-(2-(4-Fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)imidazo[1,2-b]pyridazin-2-yl) isonicotinamide
CID 118538645
N-(6-(2-(4-Fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)imidazo[1,2-b]pyridazin-2-yl)-3-(pyridin-3-yl)benzamide
CID 118538757
2-Fluoro-N-(6-(2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538807
N-(6-(4-(4-fluorophenyl)-1-((5-oxo-pyrrolidin-3-yl)methyl)-1H-imidazol-5-yl) imidazo[1,2-b]pyridazin-2-yl)pivalamide
CID 118538832
N-(6-(4-(4-fluorophenyl)-1-methyl-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)pivalamide
CID 118538839
2,6-Difluoro-N-(6-(2-(4-fluorophenyl)-6,7-dihydro-5H-pyrrolo [1,2-a]imidazol-3-yl)imidazo[1,2-b]pyridazin-2-yl)isonicotinamide
CID 118538883
N-(6-(1-benzyl-4-(4-fluorophenyl)-1H-imidazol-5-yl)imidazo[1,2-b]pyridazin-2-yl)pivalamide
CID 118538929

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate?
The IUPAC name of tert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate (CID 59406975) is tert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate is Cc1c(N2CC3CN(Cc4ccccc4)CC3C2)nn2c(-c3ccnc(NC(=O)OC(C)(C)C)c3)c(-c3ccc(F)cc3)nc2c1C.
What is the InChIKey of tert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate?
The InChIKey is NFIBFUPJHBVKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40FN7O2/c1-23-24(2)35(44-21-28-19-43(20-29(28)22-44)18-25-9-7-6-8-10-25)42-45-33(32(41-34(23)45)26-11-13-30(38)14-12-26)27-15-16-39-31(17-27)40-36(46)47-37(3,4)5/h6-17,28-29H,18-22H2,1-5H3,(H,39,40,46).
What are the key properties of tert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate?
tert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate has a molecular weight of 633.77 g/mol, XLogP of 7.13, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[6-(2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-2-(4-fluorophenyl)-7,8-dimethylimidazo[1,2-b]pyridazin-3-yl]-2-pyridinyl]carbamate is sourced from PubChem (CID 59406975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).