4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol

C23H27FN6O2 — CID 162657189

IUPAC4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
SMILESCOC[C@]12CC[C@H](C[C@@H](N(C)c3ccc(-c4cc(F)c(-n5ccnc5)cc4O)nn3)C1)N2
InChIInChI=1S/C23H27FN6O2/c1-29(16-9-15-5-6-23(12-16,26-15)13-32-2)22-4-3-19(27-28-22)17-10-18(24)20(11-21(17)31)30-8-7-25-14-30/h3-4,7-8,10-11,14-16,26,31H,5-6,9,12-13H2,1-2H3/t15-,16-,23+/m1/s1
InChIKeyBWASYUKXOGLVEW-LNPFQXMTSA-N
MW438.51 g/mol
LogP2.91
Rot. Bonds6

About 4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol

4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol (PubChem CID 162657189) has the molecular formula C23H27FN6O2 and a molecular weight of 438.51 g/mol. Its IUPAC name is 4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol.

Molecular Properties

Compound Name4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
PubChem CID162657189
Molecular FormulaC23H27FN6O2
Molecular Weight438.51 g/mol
Exact Mass438.22
IUPAC Name4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
SMILESCOC[C@]12CC[C@H](C[C@@H](N(C)c3ccc(-c4cc(F)c(-n5ccnc5)cc4O)nn3)C1)N2
InChIInChI=1S/C23H27FN6O2/c1-29(16-9-15-5-6-23(12-16,26-15)13-32-2)22-4-3-19(27-28-22)17-10-18(24)20(11-21(17)31)30-8-7-25-14-30/h3-4,7-8,10-11,14-16,26,31H,5-6,9,12-13H2,1-2H3/t15-,16-,23+/m1/s1
InChIKeyBWASYUKXOGLVEW-LNPFQXMTSA-N
XLogP2.91
TPSA88.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol with MolForge

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Related Compounds

4-fluoro-5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol
CID 162650904
5-imidazol-1-yl-2-[6-[[(1R,3S,5S)-1-methyl-8-azabicyclo[3.2.1]octan-3-yl]oxy]pyridazin-3-yl]phenol
CID 162660023
2-[6-[Methyl-(2,2,6,6-tetramethylpiperidin-4-yl)amino]-1,2,4-triazin-3-yl]-5-(triazol-2-yl)phenol
CID 139536604
US10308614, Example 93
CID 137029458
US10308614, Example 99
CID 137029561
US10308614, Example 92
CID 137045936
(3R,4R)-4-amino-1-[[4-(3-fluoro-5-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 11361167
(3R,4R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 11474650
(3S,4S)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 58745603
5-[[6-[(E)-[(5-fluoro-4-morpholin-4-ylpyrimidin-2-yl)hydrazinylidene]methyl]-3-pyridinyl]amino]-2-propylphenol
CID 58876748
(3R,5R)-4-amino-1-[[4-(4-fluoro-3-methoxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidine-3,5-diol
CID 66952490
(3R,4R)-4-amino-1-[[4-(4-fluoro-3-hydroxyanilino)pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]piperidin-3-ol
CID 66952649

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol?
The IUPAC name of 4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol (CID 162657189) is 4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol.
What is the SMILES notation for 4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol?
The canonical SMILES for 4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol is COC[C@]12CC[C@H](C[C@@H](N(C)c3ccc(-c4cc(F)c(-n5ccnc5)cc4O)nn3)C1)N2.
What is the InChIKey of 4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol?
The InChIKey is BWASYUKXOGLVEW-LNPFQXMTSA-N. The full InChI is InChI=1S/C23H27FN6O2/c1-29(16-9-15-5-6-23(12-16,26-15)13-32-2)22-4-3-19(27-28-22)17-10-18(24)20(11-21(17)31)30-8-7-25-14-30/h3-4,7-8,10-11,14-16,26,31H,5-6,9,12-13H2,1-2H3/t15-,16-,23+/m1/s1.
What are the key properties of 4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol?
4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol has a molecular weight of 438.51 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-5-imidazol-1-yl-2-[6-[[(1S,3R,5R)-1-(methoxymethyl)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]phenol is sourced from PubChem (CID 162657189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).