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

C41H50FN5O3Si — CID 163375793

IUPACN'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-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(OCc4ccccc4)cc3CC)cc2c1N[C@H]1CCOC1
InChIInChI=1S/C41H50FN5O3Si/c1-8-28-21-38(49-25-27-13-11-10-12-14-27)35(42)22-33(28)30-20-37-39(45-31-17-18-48-26-31)34(23-44-47(37)24-30)40(43)46-36-16-15-32(19-29(36)9-2)50-51(6,7)41(3,4)5/h10-16,19-24,31,45H,8-9,17-18,25-26H2,1-7H3,(H2,43,46)/t31-/m0/s1
InChIKeyZSYPJSBAUIKICZ-HKBQPEDESA-N
MW707.97 g/mol
LogP9.47
Rot. Bonds12

About N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (PubChem CID 163375793) has the molecular formula C41H50FN5O3Si and a molecular weight of 707.97 g/mol. Its IUPAC name is N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide
PubChem CID163375793
Molecular FormulaC41H50FN5O3Si
Molecular Weight707.97 g/mol
Exact Mass707.37
IUPAC NameN'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-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(OCc4ccccc4)cc3CC)cc2c1N[C@H]1CCOC1
InChIInChI=1S/C41H50FN5O3Si/c1-8-28-21-38(49-25-27-13-11-10-12-14-27)35(42)22-33(28)30-20-37-39(45-31-17-18-48-26-31)34(23-44-47(37)24-30)40(43)46-36-16-15-32(19-29(36)9-2)50-51(6,7)41(3,4)5/h10-16,19-24,31,45H,8-9,17-18,25-26H2,1-7H3,(H2,43,46)/t31-/m0/s1
InChIKeyZSYPJSBAUIKICZ-HKBQPEDESA-N
XLogP9.47
TPSA95.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.97
LogP ≤ 59.47
H-Bond Donors ≤ 52
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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide (CID 163375793) is N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-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(OCc4ccccc4)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-phenylmethoxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide?
The InChIKey is ZSYPJSBAUIKICZ-HKBQPEDESA-N. The full InChI is InChI=1S/C41H50FN5O3Si/c1-8-28-21-38(49-25-27-13-11-10-12-14-27)35(42)22-33(28)30-20-37-39(45-31-17-18-48-26-31)34(23-44-47(37)24-30)40(43)46-36-16-15-32(19-29(36)9-2)50-51(6,7)41(3,4)5/h10-16,19-24,31,45H,8-9,17-18,25-26H2,1-7H3,(H2,43,46)/t31-/m0/s1.
What are the key properties of N'-[4-[tert-butyl(dimethyl)silyl]oxy-2-ethylphenyl]-6-(2-ethyl-5-fluoro-4-phenylmethoxyphenyl)-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-phenylmethoxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide has a molecular weight of 707.97 g/mol, XLogP of 9.47, 12 rotatable bonds, 2 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-phenylmethoxyphenyl)-4-[[(3S)-oxolan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboximidamide is sourced from PubChem (CID 163375793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).