N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

C34H44FN5O3Si — CID 163376102

IUPACN'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(\N)c1cnn2cc(-c3cc(F)c(O)cc3CC)cc2c1N[C@H]1CCOC1
InChIInChI=1S/C34H44FN5O3Si/c1-8-21-16-31(41)28(35)17-26(21)23-15-30-32(38-24-12-13-42-20-24)27(18-37-40(30)19-23)33(36)39-29-11-10-25(14-22(29)9-2)43-44(6,7)34(3,4)5/h10-11,14-19,24,38,41H,8-9,12-13,20H2,1-7H3,(H2,36,39)/t24-/m0/s1
InChIKeyXXOAZLDYDFVQCF-DEOSSOPVSA-N
MW617.84 g/mol
LogP7.59
Rot. Bonds9

About N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide

N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163376102) has the molecular formula C34H44FN5O3Si and a molecular weight of 617.84 g/mol. Its IUPAC name is N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.

Molecular Properties

Compound NameN'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163376102
Molecular FormulaC34H44FN5O3Si
Molecular Weight617.84 g/mol
Exact Mass617.32
IUPAC NameN'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
SMILESCCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(\N)c1cnn2cc(-c3cc(F)c(O)cc3CC)cc2c1N[C@H]1CCOC1
InChIInChI=1S/C34H44FN5O3Si/c1-8-21-16-31(41)28(35)17-26(21)23-15-30-32(38-24-12-13-42-20-24)27(18-37-40(30)19-23)33(36)39-29-11-10-25(14-22(29)9-2)43-44(6,7)34(3,4)5/h10-11,14-19,24,38,41H,8-9,12-13,20H2,1-7H3,(H2,36,39)/t24-/m0/s1
InChIKeyXXOAZLDYDFVQCF-DEOSSOPVSA-N
XLogP7.59
TPSA106.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.84
LogP ≤ 57.59
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 N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The IUPAC name of N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163376102) is N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide.
What is the SMILES notation for N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The canonical SMILES for N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is CCc1cc(O[Si](C)(C)C(C)(C)C)ccc1/N=C(\N)c1cnn2cc(-c3cc(F)c(O)cc3CC)cc2c1N[C@H]1CCOC1.
What is the InChIKey of N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is XXOAZLDYDFVQCF-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H44FN5O3Si/c1-8-21-16-31(41)28(35)17-26(21)23-15-30-32(38-24-12-13-42-20-24)27(18-37-40(30)19-23)33(36)39-29-11-10-25(14-22(29)9-2)43-44(6,7)34(3,4)5/h10-11,14-19,24,38,41H,8-9,12-13,20H2,1-7H3,(H2,36,39)/t24-/m0/s1.
What are the key properties of N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 617.84 g/mol, XLogP of 7.59, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-hydroxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163376102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).