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

C32H46BrFN6O3Si — CID 163375852

IUPACtert-butyl N-[(1S,3R)-3-[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1N[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H46BrFN6O3Si/c1-10-19-13-27(43-44(8,9)32(5,6)7)24(34)16-25(19)39-29(35)23-17-36-40-18-20(33)14-26(40)28(23)37-21-11-12-22(15-21)38-30(41)42-31(2,3)4/h13-14,16-18,21-22,37H,10-12,15H2,1-9H3,(H2,35,39)(H,38,41)/t21-,22+/m1/s1
InChIKeyJZDVGDWHGNXMOG-YADHBBJMSA-N
MW689.75 g/mol
LogP8.08
Rot. Bonds8

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

tert-butyl N-[(1S,3R)-3-[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate (PubChem CID 163375852) has the molecular formula C32H46BrFN6O3Si and a molecular weight of 689.75 g/mol. Its IUPAC name is tert-butyl N-[(1S,3R)-3-[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S,3R)-3-[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate
PubChem CID163375852
Molecular FormulaC32H46BrFN6O3Si
Molecular Weight689.75 g/mol
Exact Mass688.26
IUPAC Nametert-butyl N-[(1S,3R)-3-[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1N[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C32H46BrFN6O3Si/c1-10-19-13-27(43-44(8,9)32(5,6)7)24(34)16-25(19)39-29(35)23-17-36-40-18-20(33)14-26(40)28(23)37-21-11-12-22(15-21)38-30(41)42-31(2,3)4/h13-14,16-18,21-22,37H,10-12,15H2,1-9H3,(H2,35,39)(H,38,41)/t21-,22+/m1/s1
InChIKeyJZDVGDWHGNXMOG-YADHBBJMSA-N
XLogP8.08
TPSA115.27 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.75
LogP ≤ 58.08
H-Bond Donors ≤ 53
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S,3R)-3-[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate?
The IUPAC name of tert-butyl N-[(1S,3R)-3-[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate (CID 163375852) is tert-butyl N-[(1S,3R)-3-[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S,3R)-3-[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S,3R)-3-[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate is CCc1cc(O[Si](C)(C)C(C)(C)C)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1N[C@@H]1CC[C@H](NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[(1S,3R)-3-[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate?
The InChIKey is JZDVGDWHGNXMOG-YADHBBJMSA-N. The full InChI is InChI=1S/C32H46BrFN6O3Si/c1-10-19-13-27(43-44(8,9)32(5,6)7)24(34)16-25(19)39-29(35)23-17-36-40-18-20(33)14-26(40)28(23)37-21-11-12-22(15-21)38-30(41)42-31(2,3)4/h13-14,16-18,21-22,37H,10-12,15H2,1-9H3,(H2,35,39)(H,38,41)/t21-,22+/m1/s1.
What are the key properties of tert-butyl N-[(1S,3R)-3-[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate?
tert-butyl N-[(1S,3R)-3-[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate has a molecular weight of 689.75 g/mol, XLogP of 8.08, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S,3R)-3-[[6-bromo-3-[N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]carbamimidoyl]pyrrolo[1,2-b]pyridazin-4-yl]amino]cyclopentyl]carbamate is sourced from PubChem (CID 163375852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).