1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide

C22H26FN7O2S — CID 121320644

IUPAC1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide
SMILESCC1=CC(C#N)=CN(c2ccc(F)c(C3(C)CS4(=O)=NCCCC4(C)C(N)=N3)n2)C1C(N)=O
InChIInChI=1S/C22H26FN7O2S/c1-13-9-14(10-24)11-30(17(13)19(25)31)16-6-5-15(23)18(28-16)21(2)12-33(32)22(3,20(26)29-21)7-4-8-27-33/h5-6,9,11,17H,4,7-8,12H2,1-3H3,(H2,25,31)(H2,26,29)
InChIKeyXOVCRYDVWMWSIM-UHFFFAOYSA-N
MW471.56 g/mol
LogP1.85
Rot. Bonds3

About 1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide

1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide (PubChem CID 121320644) has the molecular formula C22H26FN7O2S and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide.

Molecular Properties

Compound Name1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide
PubChem CID121320644
Molecular FormulaC22H26FN7O2S
Molecular Weight471.56 g/mol
Exact Mass471.19
IUPAC Name1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide
SMILESCC1=CC(C#N)=CN(c2ccc(F)c(C3(C)CS4(=O)=NCCCC4(C)C(N)=N3)n2)C1C(N)=O
InChIInChI=1S/C22H26FN7O2S/c1-13-9-14(10-24)11-30(17(13)19(25)31)16-6-5-15(23)18(28-16)21(2)12-33(32)22(3,20(26)29-21)7-4-8-27-33/h5-6,9,11,17H,4,7-8,12H2,1-3H3,(H2,25,31)(H2,26,29)
InChIKeyXOVCRYDVWMWSIM-UHFFFAOYSA-N
XLogP1.85
TPSA150.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide?
The IUPAC name of 1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide (CID 121320644) is 1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide.
What is the SMILES notation for 1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide?
The canonical SMILES for 1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide is CC1=CC(C#N)=CN(c2ccc(F)c(C3(C)CS4(=O)=NCCCC4(C)C(N)=N3)n2)C1C(N)=O.
What is the InChIKey of 1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide?
The InChIKey is XOVCRYDVWMWSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2S/c1-13-9-14(10-24)11-30(17(13)19(25)31)16-6-5-15(23)18(28-16)21(2)12-33(32)22(3,20(26)29-21)7-4-8-27-33/h5-6,9,11,17H,4,7-8,12H2,1-3H3,(H2,25,31)(H2,26,29).
What are the key properties of 1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide?
1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 1.85, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(7-amino-6,9-dimethyl-1-oxo-1λ6-thia-2,8-diazabicyclo[4.4.0]deca-1,7-dien-9-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methyl-2H-pyridine-2-carboxamide is sourced from PubChem (CID 121320644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).