N-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide

C22H24FN7O2S — CID 121329765

IUPACN-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[S@]3(=O)=NCCC[C@]3(C)C(N)=N2)n1
InChIInChI=1S/C22H24FN7O2S/c1-13-9-14(10-24)11-26-17(13)19(31)29-16-6-5-15(23)18(28-16)21(2)12-33(32)22(3,20(25)30-21)7-4-8-27-33/h5-6,9,11H,4,7-8,12H2,1-3H3,(H2,25,30)(H,28,29,31)/t21-,22+,33+/m0/s1
InChIKeyORAZJWWSSYWFLR-KOPNRUOBSA-N
MW469.55 g/mol
LogP2.65
Rot. Bonds3

About N-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide

N-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide (PubChem CID 121329765) has the molecular formula C22H24FN7O2S and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide
PubChem CID121329765
Molecular FormulaC22H24FN7O2S
Molecular Weight469.55 g/mol
Exact Mass469.17
IUPAC NameN-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[S@]3(=O)=NCCC[C@]3(C)C(N)=N2)n1
InChIInChI=1S/C22H24FN7O2S/c1-13-9-14(10-24)11-26-17(13)19(31)29-16-6-5-15(23)18(28-16)21(2)12-33(32)22(3,20(25)30-21)7-4-8-27-33/h5-6,9,11H,4,7-8,12H2,1-3H3,(H2,25,30)(H,28,29,31)/t21-,22+,33+/m0/s1
InChIKeyORAZJWWSSYWFLR-KOPNRUOBSA-N
XLogP2.65
TPSA146.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze N-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[6-(8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl)-5-fluoro-2-pyridinyl]acetamide
CID 163974700
N-[6-(2-amino-5,5-difluoro-4-methyl-6H-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 78060194
N-[6-[(7S,9R)-11-amino-9-methyl-7-oxo-7λ6-thia-1,3,10-triazabicyclo[5.4.0]undeca-6,10-dien-9-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 140884416
N-[6-[(5R,6R)-3-amino-1-hydroxy-2,2,5-trimethyl-1λ4-thia-4,9-diazabicyclo[4.3.0]non-3-en-5-yl]-5-fluoro-2-pyridinyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 121268091
N-[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-(2,2,3,3-tetrafluoropropoxy)pyridine-2-carboxamide
CID 121329796
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
N-[N-[(E)-1-(8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl)-2-fluoroprop-1-enyl]-C-ethenylcarbonimidoyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 137246318
tert-butyl N-[4-[6-[(5-cyano-3-methylpyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
CID 123527465
N-[6-(2-amino-5,5-difluoro-4,6,6-trimethyl-1,3-oxazin-4-yl)-5-fluoro-2-pyridinyl]-3-chloro-5-cyanopyridine-2-carboxamide
CID 78060282
N-[6-[(4R,6R)-2-amino-4,6-dimethyl-5,6-dihydro-1,3-oxazin-4-yl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
CID 126755346
N-[6-[(1R,10S)-8-amino-10-(fluoromethyl)-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-5-fluoro-2-pyridinyl]-5-cyanopyridine-2-carboxamide
CID 135205776
N-[3-[(2R,3S,5R)-6-amino-3,5-difluoro-2,5-dimethyl-3,4-dihydropyridin-2-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 162768806

Frequently Asked Questions

What is the IUPAC name of N-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide?
The IUPAC name of N-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide (CID 121329765) is N-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide?
The canonical SMILES for N-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide is Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[S@]3(=O)=NCCC[C@]3(C)C(N)=N2)n1.
What is the InChIKey of N-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide?
The InChIKey is ORAZJWWSSYWFLR-KOPNRUOBSA-N. The full InChI is InChI=1S/C22H24FN7O2S/c1-13-9-14(10-24)11-26-17(13)19(31)29-16-6-5-15(23)18(28-16)21(2)12-33(32)22(3,20(25)30-21)7-4-8-27-33/h5-6,9,11H,4,7-8,12H2,1-3H3,(H2,25,30)(H,28,29,31)/t21-,22+,33+/m0/s1.
What are the key properties of N-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide?
N-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide has a molecular weight of 469.55 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[(1R,6R,9R)-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-methylpyridine-2-carboxamide is sourced from PubChem (CID 121329765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).