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

C24H30FN7O2S — CID 137246318

IUPACN-[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
SMILESC=C/C(=N\C(=C(/C)F)C1(C)CS2(=O)=NCCCCC2(C)C(N)=N1)NC(=O)c1ncc(C#N)cc1C
InChIInChI=1S/C24H30FN7O2S/c1-6-18(31-21(33)19-15(2)11-17(12-26)13-28-19)30-20(16(3)25)23(4)14-35(34)24(5,22(27)32-23)9-7-8-10-29-35/h6,11,13H,1,7-10,14H2,2-5H3,(H2,27,32)(H,30,31,33)/b20-16+
InChIKeyHQIKKFRCXJTBCY-CAPFRKAQSA-N
MW499.62 g/mol
LogP3.32
Rot. Bonds4

About 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

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 (PubChem CID 137246318) has the molecular formula C24H30FN7O2S and a molecular weight of 499.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID137246318
Molecular FormulaC24H30FN7O2S
Molecular Weight499.62 g/mol
Exact Mass499.22
IUPAC NameN-[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
SMILESC=C/C(=N\C(=C(/C)F)C1(C)CS2(=O)=NCCCCC2(C)C(N)=N1)NC(=O)c1ncc(C#N)cc1C
InChIInChI=1S/C24H30FN7O2S/c1-6-18(31-21(33)19-15(2)11-17(12-26)13-28-19)30-20(16(3)25)23(4)14-35(34)24(5,22(27)32-23)9-7-8-10-29-35/h6,11,13H,1,7-10,14H2,2-5H3,(H2,27,32)(H,30,31,33)/b20-16+
InChIKeyHQIKKFRCXJTBCY-CAPFRKAQSA-N
XLogP3.32
TPSA145.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.62
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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-[(4aR,11bR)-2-amino-4a-fluoro-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 121266538
N-[(2R)-4-amino-2,5-dimethyl-6,6-dioxo-6λ6-thia-3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(11),3,12,14-tetraen-14-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 130383961
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
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-[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-[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
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-[(4aR,11bR)-2-amino-4,4-dihydroxy-3,3,11b-trimethyl-5,6-dihydro-4aH-[1]benzoxepino[4,5-b][1,4]thiazin-10-yl]-5-cyano-3-methylpyridine-2-carboxamide
CID 121266556
N-[3-[(4R,5R,6R)-2-amino-5-fluoro-4,6-dimethyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 118440913
N-[3-[(1R,5S)-3-amino-5-(difluoromethyl)-2-oxa-4-azabicyclo[4.1.0]hept-3-en-5-yl]-4-fluoro-5-methylphenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126755341

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C(=N\C(=C(/C)F)C1(C)CS2(=O)=NCCCCC2(C)C(N)=N1)NC(=O)c1ncc(C#N)cc1C.
What is the InChIKey of 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?
The InChIKey is HQIKKFRCXJTBCY-CAPFRKAQSA-N. The full InChI is InChI=1S/C24H30FN7O2S/c1-6-18(31-21(33)19-15(2)11-17(12-26)13-28-19)30-20(16(3)25)23(4)14-35(34)24(5,22(27)32-23)9-7-8-10-29-35/h6,11,13H,1,7-10,14H2,2-5H3,(H2,27,32)(H,30,31,33)/b20-16+.
What are the key properties of 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?
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 has a molecular weight of 499.62 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137246318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).