(1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane

C22H24F2N6O — CID 159729448

IUPAC(1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3cc(F)cc(F)c3)n(C)n2)ncn1
InChIInChI=1S/C22H24F2N6O/c1-13-5-21(26-12-25-13)30-10-14-3-4-15(11-30)19(14)9-20-27-22(29(2)28-20)31-18-7-16(23)6-17(24)8-18/h5-8,12,14-15,19H,3-4,9-11H2,1-2H3/t14-,15+,19?
InChIKeyWPTUIOHVSJPXJU-RTHVDDQRSA-N
MW426.47 g/mol
LogP3.69
Rot. Bonds5

About (1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane

(1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane (PubChem CID 159729448) has the molecular formula C22H24F2N6O and a molecular weight of 426.47 g/mol. Its IUPAC name is (1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name(1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
PubChem CID159729448
Molecular FormulaC22H24F2N6O
Molecular Weight426.47 g/mol
Exact Mass426.20
IUPAC Name(1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3cc(F)cc(F)c3)n(C)n2)ncn1
InChIInChI=1S/C22H24F2N6O/c1-13-5-21(26-12-25-13)30-10-14-3-4-15(11-30)19(14)9-20-27-22(29(2)28-20)31-18-7-16(23)6-17(24)8-18/h5-8,12,14-15,19H,3-4,9-11H2,1-2H3/t14-,15+,19?
InChIKeyWPTUIOHVSJPXJU-RTHVDDQRSA-N
XLogP3.69
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane with MolForge

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Related Compounds

3-bromo-5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazole;(1R,5S)-8-[[5-(3-chloro-5-fluorophenoxy)-1-(2-methylpropyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
CID 159926878
3-bromo-5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazole;8-[[5-[4-fluoro-3-(trifluoromethyl)phenoxy]-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane;3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-amine
CID 157199156
3-bromo-5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazole;(1S,5R)-8-[[5-(3-chloro-4-fluorophenoxy)-1-(trideuteriomethyl)-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
CID 158868928
(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine
CID 159980298
2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole
CID 159007159
(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine
CID 158143085
4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine
CID 159119398
(8S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-8-(2,3,4-trifluorophenyl)-6,8-dihydro-5H-[1,2,4]triazolo[5,1-c][1,4]oxazine
CID 160596317
8-methyl-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane
CID 163929188
(9S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine
CID 158371561
7-(2,4-difluorophenyl)-N,5,5-trimethyl-2-[[3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-6H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 161188825
5-(5-fluoropyrimidin-2-yl)-2-(6-methylpyrimidin-4-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 126931694

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane?
The IUPAC name of (1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane (CID 159729448) is (1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane.
What is the SMILES notation for (1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane?
The canonical SMILES for (1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane is Cc1cc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc(Oc3cc(F)cc(F)c3)n(C)n2)ncn1.
What is the InChIKey of (1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane?
The InChIKey is WPTUIOHVSJPXJU-RTHVDDQRSA-N. The full InChI is InChI=1S/C22H24F2N6O/c1-13-5-21(26-12-25-13)30-10-14-3-4-15(11-30)19(14)9-20-27-22(29(2)28-20)31-18-7-16(23)6-17(24)8-18/h5-8,12,14-15,19H,3-4,9-11H2,1-2H3/t14-,15+,19?.
What are the key properties of (1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane?
(1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane has a molecular weight of 426.47 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-8-[[5-(3,5-difluorophenoxy)-1-methyl-1,2,4-triazol-3-yl]methyl]-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octane is sourced from PubChem (CID 159729448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).