2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide

C21H25F2N5O2 — CID 166586475

IUPAC2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1cc(O)c(-c2ccc(N(C)[C@@H]3C[C@H]4CC[C@@H]([C@@H]3F)N4C)nn2)cc1F
InChIInChI=1S/C21H25F2N5O2/c1-24-21(30)12-10-18(29)13(9-14(12)22)15-5-7-19(26-25-15)28(3)17-8-11-4-6-16(20(17)23)27(11)2/h5,7,9-11,16-17,20,29H,4,6,8H2,1-3H3,(H,24,30)/t11-,16+,17-,20+/m1/s1
InChIKeyYBOUOIAIPQMOCB-MGMUYRNOSA-N
MW417.46 g/mol
LogP2.36
Rot. Bonds4

About 2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide

2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide (PubChem CID 166586475) has the molecular formula C21H25F2N5O2 and a molecular weight of 417.46 g/mol. Its IUPAC name is 2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide.

Molecular Properties

Compound Name2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide
PubChem CID166586475
Molecular FormulaC21H25F2N5O2
Molecular Weight417.46 g/mol
Exact Mass417.20
IUPAC Name2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide
SMILESCNC(=O)c1cc(O)c(-c2ccc(N(C)[C@@H]3C[C@H]4CC[C@@H]([C@@H]3F)N4C)nn2)cc1F
InChIInChI=1S/C21H25F2N5O2/c1-24-21(30)12-10-18(29)13(9-14(12)22)15-5-7-19(26-25-15)28(3)17-8-11-4-6-16(20(17)23)27(11)2/h5,7,9-11,16-17,20,29H,4,6,8H2,1-3H3,(H,24,30)/t11-,16+,17-,20+/m1/s1
InChIKeyYBOUOIAIPQMOCB-MGMUYRNOSA-N
XLogP2.36
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.46
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide with MolForge

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Related Compounds

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
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
7-[6-[[(2R,3S)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methyl-3-(2,2,2-trifluoroethyl)quinazolin-4-one
CID 166586327
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 (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
(1R,2S,3S,5S)-2-fluoro-3-[methyl-[6-[2-(1-methylpyrazol-4-yl)-6-oxo-1H-pyrimidin-5-yl]pyridazin-3-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 155046996
(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
7-[6-[[(1S,2S,3R,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-6-hydroxy-2-methylisoquinolin-1-one
CID 166586738
(E)-3-[4-[6-[cyclohexyl(methyl)amino]pyridazin-3-yl]-3-hydroxyphenyl]-N-methylbut-2-enamide
CID 166754116
(1S,2R,3R,5R)-2-fluoro-3-[methyl-(3-methylsulfanyl-1,2,4-triazin-6-yl)amino]-8-azabicyclo[3.2.1]octane-8-carboxylic acid
CID 170189288
4-[4-[6-[[(4R)-6-fluoro-2-methyl-2-azabicyclo[2.2.2]octan-5-yl]-methylamino]pyridazin-3-yl]-3-hydroxyphenyl]-1-methyl-1,3,5-triazin-2-one
CID 175847748

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide?
The IUPAC name of 2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide (CID 166586475) is 2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide.
What is the SMILES notation for 2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide?
The canonical SMILES for 2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide is CNC(=O)c1cc(O)c(-c2ccc(N(C)[C@@H]3C[C@H]4CC[C@@H]([C@@H]3F)N4C)nn2)cc1F.
What is the InChIKey of 2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide?
The InChIKey is YBOUOIAIPQMOCB-MGMUYRNOSA-N. The full InChI is InChI=1S/C21H25F2N5O2/c1-24-21(30)12-10-18(29)13(9-14(12)22)15-5-7-19(26-25-15)28(3)17-8-11-4-6-16(20(17)23)27(11)2/h5,7,9-11,16-17,20,29H,4,6,8H2,1-3H3,(H,24,30)/t11-,16+,17-,20+/m1/s1.
What are the key properties of 2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide?
2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide has a molecular weight of 417.46 g/mol, XLogP of 2.36, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-[6-[[(1S,2S,3R,5R)-2-fluoro-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]pyridazin-3-yl]-5-hydroxy-N-methylbenzamide is sourced from PubChem (CID 166586475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).