6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C31H43BrN6O2Si — CID 163375958

About 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375958) has the molecular formula C31H43BrN6O2Si and a molecular weight of 639.72 g/mol. Its IUPAC name is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

• Compound Name: 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• PubChem CID: 163375958
• Molecular Formula: C31H43BrN6O2Si
• Molecular Weight: 639.72 g/mol
• Exact Mass: 638.24
• IUPAC Name: 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
• SMILES: CCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(\N)c1cnn2cc(Br)cc2c1NC[C@@H]1CCCN1C(=O)C1CC1
• InChI: InChI=1S/C31H43BrN6O2Si/c1-7-20-15-24(40-41(5,6)31(2,3)4)12-13-26(20)36-29(33)25-18-35-38-19-22(32)16-27(38)28(25)34-17-23-9-8-14-37(23)30(39)21-10-11-21/h12-13,15-16,18-19,21,23,34H,7-11,14,17H2,1-6H3,(H2,33,36)/t23-/m0/s1
• InChIKey: HRQMUXSMHWKRDL-QHCPKHFHSA-N
• XLogP: 6.89
• TPSA: 97.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.72
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
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 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The IUPAC name of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375958) is 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

What is the SMILES notation for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The canonical SMILES for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(\N)c1cnn2cc(Br)cc2c1NC[C@@H]1CCCN1C(=O)C1CC1.

What is the InChIKey of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

The InChIKey is HRQMUXSMHWKRDL-QHCPKHFHSA-N. The full InChI is InChI=1S/C31H43BrN6O2Si/c1-7-20-15-24(40-41(5,6)31(2,3)4)12-13-26(20)36-29(33)25-18-35-38-19-22(32)16-27(38)28(25)34-17-23-9-8-14-37(23)30(39)21-10-11-21/h12-13,15-16,18-19,21,23,34H,7-11,14,17H2,1-6H3,(H2,33,36)/t23-/m0/s1.

What are the key properties of 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?

6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 639.72 g/mol, XLogP of 6.89, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-4-[[(2S)-1-(cyclopropanecarbonyl)pyrrolidin-2-yl]methylamino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).