O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate

C23H26FN7O2S — CID 169422879

IUPACO-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate
SMILESCOC(=S)C(=O)N1[C@@H]2CCC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)c(F)c3ncccc13)C2
InChIInChI=1S/C23H26FN7O2S/c1-12-9-17(30-29-12)27-21-18(24)19-16(7-4-8-25-19)20(28-21)26-13-10-14-5-3-6-15(11-13)31(14)22(32)23(34)33-2/h4,7-9,13-15H,3,5-6,10-11H2,1-2H3,(H3,26,27,28,29,30)/t13?,14-,15+
InChIKeyLXFYAVYBSJSCOL-GOOCMWNKSA-N
MW483.57 g/mol
LogP3.84
Rot. Bonds4

About O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate

O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate (PubChem CID 169422879) has the molecular formula C23H26FN7O2S and a molecular weight of 483.57 g/mol. Its IUPAC name is O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate.

Molecular Properties

Compound NameO-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate
PubChem CID169422879
Molecular FormulaC23H26FN7O2S
Molecular Weight483.57 g/mol
Exact Mass483.19
IUPAC NameO-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate
SMILESCOC(=S)C(=O)N1[C@@H]2CCC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)c(F)c3ncccc13)C2
InChIInChI=1S/C23H26FN7O2S/c1-12-9-17(30-29-12)27-21-18(24)19-16(7-4-8-25-19)20(28-21)26-13-10-14-5-3-6-15(11-13)31(14)22(32)23(34)33-2/h4,7-9,13-15H,3,5-6,10-11H2,1-2H3,(H3,26,27,28,29,30)/t13?,14-,15+
InChIKeyLXFYAVYBSJSCOL-GOOCMWNKSA-N
XLogP3.84
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.57
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate?
The IUPAC name of O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate (CID 169422879) is O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate.
What is the SMILES notation for O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate?
The canonical SMILES for O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate is COC(=S)C(=O)N1[C@@H]2CCC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)c(F)c3ncccc13)C2.
What is the InChIKey of O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate?
The InChIKey is LXFYAVYBSJSCOL-GOOCMWNKSA-N. The full InChI is InChI=1S/C23H26FN7O2S/c1-12-9-17(30-29-12)27-21-18(24)19-16(7-4-8-25-19)20(28-21)26-13-10-14-5-3-6-15(11-13)31(14)22(32)23(34)33-2/h4,7-9,13-15H,3,5-6,10-11H2,1-2H3,(H3,26,27,28,29,30)/t13?,14-,15+.
What are the key properties of O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate?
O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate has a molecular weight of 483.57 g/mol, XLogP of 3.84, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-9-azabicyclo[3.3.1]nonan-9-yl]-2-oxoethanethioate is sourced from PubChem (CID 169422879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).