tert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate

C32H46BrFN6O3Si — CID 163376052

IUPACtert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1NC[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H46BrFN6O3Si/c1-10-20-14-27(43-44(8,9)32(5,6)7)24(34)16-25(20)38-29(35)23-18-37-40-19-21(33)15-26(40)28(23)36-17-22-12-11-13-39(22)30(41)42-31(2,3)4/h14-16,18-19,22,36H,10-13,17H2,1-9H3,(H2,35,38)/t22-/m1/s1
InChIKeyITDIGIMYWSKREQ-JOCHJYFZSA-N
MW689.75 g/mol
LogP8.03
Rot. Bonds8

About tert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 163376052) has the molecular formula C32H46BrFN6O3Si and a molecular weight of 689.75 g/mol. Its IUPAC name is tert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID163376052
Molecular FormulaC32H46BrFN6O3Si
Molecular Weight689.75 g/mol
Exact Mass688.26
IUPAC Nametert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1NC[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H46BrFN6O3Si/c1-10-20-14-27(43-44(8,9)32(5,6)7)24(34)16-25(20)38-29(35)23-18-37-40-19-21(33)15-26(40)28(23)36-17-22-12-11-13-39(22)30(41)42-31(2,3)4/h14-16,18-19,22,36H,10-13,17H2,1-9H3,(H2,35,38)/t22-/m1/s1
InChIKeyITDIGIMYWSKREQ-JOCHJYFZSA-N
XLogP8.03
TPSA106.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.75
LogP ≤ 58.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate (CID 163376052) is tert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate is CCc1cc(O[Si](C)(C)C(C)(C)C)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1NC[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is ITDIGIMYWSKREQ-JOCHJYFZSA-N. The full InChI is InChI=1S/C32H46BrFN6O3Si/c1-10-20-14-27(43-44(8,9)32(5,6)7)24(34)16-25(20)38-29(35)23-18-37-40-19-21(33)15-26(40)28(23)36-17-22-12-11-13-39(22)30(41)42-31(2,3)4/h14-16,18-19,22,36H,10-13,17H2,1-9H3,(H2,35,38)/t22-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 689.75 g/mol, XLogP of 8.03, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 163376052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).