4-[[(1R)-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 163376135

IUPAC4-[[(1R)-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
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1N[C@@H]1CCC(C)(N)C1(C)C
InChIInChI=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
InChIKeyVHJADHCNFNVWAU-GOWJNXQMSA-N
MW631.71 g/mol
LogP7.54
Rot. Bonds7

About 4-[[(1R)-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)-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 163376135) has the molecular formula C30H44BrFN6OSi and a molecular weight of 631.71 g/mol. Its IUPAC name is 4-[[(1R)-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 Name4-[[(1R)-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 CID163376135
Molecular FormulaC30H44BrFN6OSi
Molecular Weight631.71 g/mol
Exact Mass630.25
IUPAC Name4-[[(1R)-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
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)c(F)cc1/N=C(\N)c1cnn2cc(Br)cc2c1N[C@@H]1CCC(C)(N)C1(C)C
InChIInChI=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
InChIKeyVHJADHCNFNVWAU-GOWJNXQMSA-N
XLogP7.54
TPSA102.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.71
LogP ≤ 57.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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 4-[[(1R)-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)-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 163376135) is 4-[[(1R)-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)-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)-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]1CCC(C)(N)C1(C)C.
What is the InChIKey of 4-[[(1R)-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-GOWJNXQMSA-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)-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)-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)-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 163376135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).