O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethanethioate

C22H24FN7O2S — CID 169422878

IUPACO-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethanethioate
SMILESCOC(=S)C(=O)N1[C@@H]2CC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)c(F)c3ncccc13)C2
InChIInChI=1S/C22H24FN7O2S/c1-11-8-16(29-28-11)26-20-17(23)18-15(4-3-7-24-18)19(27-20)25-12-9-13-5-6-14(10-12)30(13)21(31)22(33)32-2/h3-4,7-8,12-14H,5-6,9-10H2,1-2H3,(H3,25,26,27,28,29)/t12?,13-,14+
InChIKeyKWVFWKWMTQHJBQ-AGUYFDCRSA-N
MW469.55 g/mol
LogP3.45
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]-8-azabicyclo[3.2.1]octan-8-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]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethanethioate (PubChem CID 169422878) has the molecular formula C22H24FN7O2S and a molecular weight of 469.55 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]-8-azabicyclo[3.2.1]octan-8-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]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethanethioate
PubChem CID169422878
Molecular FormulaC22H24FN7O2S
Molecular Weight469.55 g/mol
Exact Mass469.17
IUPAC NameO-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethanethioate
SMILESCOC(=S)C(=O)N1[C@@H]2CC[C@H]1CC(Nc1nc(Nc3cc(C)[nH]n3)c(F)c3ncccc13)C2
InChIInChI=1S/C22H24FN7O2S/c1-11-8-16(29-28-11)26-20-17(23)18-15(4-3-7-24-18)19(27-20)25-12-9-13-5-6-14(10-12)30(13)21(31)22(33)32-2/h3-4,7-8,12-14H,5-6,9-10H2,1-2H3,(H3,25,26,27,28,29)/t12?,13-,14+
InChIKeyKWVFWKWMTQHJBQ-AGUYFDCRSA-N
XLogP3.45
TPSA108.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethanethioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-8-azabicyclo[3.2.1]octan-8-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]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethanethioate (CID 169422878) is O-methyl 2-[(1R,5S)-3-[[8-fluoro-7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-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]-8-azabicyclo[3.2.1]octan-8-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]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethanethioate is COC(=S)C(=O)N1[C@@H]2CC[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]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethanethioate?
The InChIKey is KWVFWKWMTQHJBQ-AGUYFDCRSA-N. The full InChI is InChI=1S/C22H24FN7O2S/c1-11-8-16(29-28-11)26-20-17(23)18-15(4-3-7-24-18)19(27-20)25-12-9-13-5-6-14(10-12)30(13)21(31)22(33)32-2/h3-4,7-8,12-14H,5-6,9-10H2,1-2H3,(H3,25,26,27,28,29)/t12?,13-,14+.
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]-8-azabicyclo[3.2.1]octan-8-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]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethanethioate has a molecular weight of 469.55 g/mol, XLogP of 3.45, 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]-8-azabicyclo[3.2.1]octan-8-yl]-2-oxoethanethioate is sourced from PubChem (CID 169422878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).