[2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate

C36H39FN6O5S — CID 58043643

IUPAC[2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCN(C3COC3)C4)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C36H39FN6O5S/c1-20(44)48-19-28-26(10-22(37)11-30(28)42-6-5-25-27-13-36(2,3)14-31(27)49-33(25)35(42)46)21-9-29(34(45)40(4)15-21)38-32-12-23-16-41(24-17-47-18-24)7-8-43(23)39-32/h9-12,15,24H,5-8,13-14,16-19H2,1-4H3,(H,38,39)
InChIKeyYEOGGJNBOJUJLB-UHFFFAOYSA-N
MW686.81 g/mol
LogP4.80
Rot. Bonds7

About [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate

[2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate (PubChem CID 58043643) has the molecular formula C36H39FN6O5S and a molecular weight of 686.81 g/mol. Its IUPAC name is [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate.

Molecular Properties

Compound Name[2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate
PubChem CID58043643
Molecular FormulaC36H39FN6O5S
Molecular Weight686.81 g/mol
Exact Mass686.27
IUPAC Name[2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate
SMILESCC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCN(C3COC3)C4)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O
InChIInChI=1S/C36H39FN6O5S/c1-20(44)48-19-28-26(10-22(37)11-30(28)42-6-5-25-27-13-36(2,3)14-31(27)49-33(25)35(42)46)21-9-29(34(45)40(4)15-21)38-32-12-23-16-41(24-17-47-18-24)7-8-43(23)39-32/h9-12,15,24H,5-8,13-14,16-19H2,1-4H3,(H,38,39)
InChIKeyYEOGGJNBOJUJLB-UHFFFAOYSA-N
XLogP4.80
TPSA110.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.81
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate 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 [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate?
The IUPAC name of [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate (CID 58043643) is [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate.
What is the SMILES notation for [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate?
The canonical SMILES for [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate is CC(=O)OCc1c(-c2cc(Nc3cc4n(n3)CCN(C3COC3)C4)c(=O)n(C)c2)cc(F)cc1N1CCc2c(sc3c2CC(C)(C)C3)C1=O.
What is the InChIKey of [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate?
The InChIKey is YEOGGJNBOJUJLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H39FN6O5S/c1-20(44)48-19-28-26(10-22(37)11-30(28)42-6-5-25-27-13-36(2,3)14-31(27)49-33(25)35(42)46)21-9-29(34(45)40(4)15-21)38-32-12-23-16-41(24-17-47-18-24)7-8-43(23)39-32/h9-12,15,24H,5-8,13-14,16-19H2,1-4H3,(H,38,39).
What are the key properties of [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate?
[2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate has a molecular weight of 686.81 g/mol, XLogP of 4.80, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4,4-dimethyl-9-oxo-7-thia-10-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6)-dien-10-yl)-4-fluoro-6-[1-methyl-5-[[5-(oxetan-3-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-2-yl]amino]-6-oxo-3-pyridinyl]phenyl]methyl acetate is sourced from PubChem (CID 58043643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).