4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C30H44BrFN6OSi — CID 174009386

About 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 174009386) has the molecular formula C30H44BrFN6OSi and a molecular weight of 631.71 g/mol. Its IUPAC name is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 174009386
• Molecular Formula: C30H44BrFN6OSi
• Molecular Weight: 631.71 g/mol
• Exact Mass: 630.25
• IUPAC Name: 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O[Si](C)(C)C(C)(C)C)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1N[C@@H]1CC[C@](C)(N)C1(C)C
• InChI: InChI=1S/C30H44BrFN6OSi/c1-10-18-13-24(39-40(8,9)28(2,3)4)21(32)15-22(18)36-27(33)20-16-35-38-17-19(31)14-23(38)26(20)37-25-11-12-30(7,34)29(25,5)6/h13-17,25,37H,10-12,34H2,1-9H3,(H2,33,36)/t25-,30+/m1/s1
• InChIKey: VHJADHCNFNVWAU-RNAHPLFWSA-N
• XLogP: 7.54
• TPSA: 102.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	631.71
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 174009386) is 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O[Si](C)(C)C(C)(C)C)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1N[C@@H]1CC[C@](C)(N)C1(C)C.

What is the InChIKey of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is VHJADHCNFNVWAU-RNAHPLFWSA-N. The full InChI is InChI=1S/C30H44BrFN6OSi/c1-10-18-13-24(39-40(8,9)28(2,3)4)21(32)15-22(18)36-27(33)20-16-35-38-17-19(31)14-23(38)26(20)37-25-11-12-30(7,34)29(25,5)6/h13-17,25,37H,10-12,34H2,1-9H3,(H2,33,36)/t25-,30+/m1/s1.

What are the key properties of 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 631.71 g/mol, XLogP of 7.54, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(1R,3S)-3-amino-2,2,3-trimethylcyclopentyl]amino]-6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethyl-5-fluorophenyl]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 174009386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).