tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H30FN7O3 — CID 154676776

IUPACtert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(c1ccc(-c2ccc(-n3cnc(C#N)c3)cc2O)nn1)[C@@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2C(=O)OC(C)(C)C
InChIInChI=1S/C27H30FN7O3/c1-27(2,3)38-26(37)35-18-6-9-21(35)25(28)22(11-18)33(4)24-10-8-20(31-32-24)19-7-5-17(12-23(19)36)34-14-16(13-29)30-15-34/h5,7-8,10,12,14-15,18,21-22,25,36H,6,9,11H2,1-4H3/t18-,21+,22-,25+/m1/s1
InChIKeyIYUVZMNWASJOKS-WYGBCJSASA-N
MW519.58 g/mol
LogP4.22
Rot. Bonds4

About tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 154676776) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID154676776
Molecular FormulaC27H30FN7O3
Molecular Weight519.58 g/mol
Exact Mass519.24
IUPAC Nametert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCN(c1ccc(-c2ccc(-n3cnc(C#N)c3)cc2O)nn1)[C@@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2C(=O)OC(C)(C)C
InChIInChI=1S/C27H30FN7O3/c1-27(2,3)38-26(37)35-18-6-9-21(35)25(28)22(11-18)33(4)24-10-8-20(31-32-24)19-7-5-17(12-23(19)36)34-14-16(13-29)30-15-34/h5,7-8,10,12,14-15,18,21-22,25,36H,6,9,11H2,1-4H3/t18-,21+,22-,25+/m1/s1
InChIKeyIYUVZMNWASJOKS-WYGBCJSASA-N
XLogP4.22
TPSA120.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (1S,2R,3R,5R)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676930
1-[4-[6-[[(2S,3R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]imidazole-4-carbonitrile
CID 166586526
tert-butyl (1S,2S,3S,5S)-3-[[6-[4-(difluoromethyl)-2-methoxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155046988
tert-butyl 2-fluoro-3-[[6-(4-formyl-2-methoxyphenyl)pyridazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 155047235
tert-butyl (1R,2S,3S,5S)-3-[[6-[2-chloro-4-[(4-methoxyphenyl)methoxy]pyrimidin-5-yl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154676942
tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[5-(methoxymethoxy)-2-methyl-1,3-benzoxazol-6-yl]pyridazin-3-yl]-methylamino]-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 176661875
2-[6-[[(1R,2S,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-imidazol-1-ylphenol
CID 166586338
tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[6-[2-hydroxy-4-(1H-pyrazol-4-yl)phenyl]-1,2,4-triazin-3-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 157021470
tert-butyl (1S,2R,3R,5R)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-(1H-pyrazol-4-yl)phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154677133
2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-(4-fluoropyrazol-1-yl)phenol
CID 166586295
tert-butyl (1R,2S,3S,5S)-2-fluoro-3-[[5-[2-(methoxymethoxy)-4-[1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-2H-pyrrol-3-yl]phenyl]pyrazin-2-yl]-methylamino]-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 154677052
(1R,2S,3S,5S)-3-[[6-[4-chloro-2-(methoxymethoxy)phenyl]pyridazin-3-yl]-methylamino]-2-fluoro-9-azabicyclo[3.3.1]nonane-9-carboxylic acid
CID 155047295

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 154676776) is tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is CN(c1ccc(-c2ccc(-n3cnc(C#N)c3)cc2O)nn1)[C@@H]1C[C@H]2CC[C@@H]([C@@H]1F)N2C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is IYUVZMNWASJOKS-WYGBCJSASA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-27(2,3)38-26(37)35-18-6-9-21(35)25(28)22(11-18)33(4)24-10-8-20(31-32-24)19-7-5-17(12-23(19)36)34-14-16(13-29)30-15-34/h5,7-8,10,12,14-15,18,21-22,25,36H,6,9,11H2,1-4H3/t18-,21+,22-,25+/m1/s1.
What are the key properties of tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate?
tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 519.58 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,2R,3R,5R)-3-[[6-[4-(4-cyanoimidazol-1-yl)-2-hydroxyphenyl]pyridazin-3-yl]-methylamino]-2-fluoro-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 154676776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).