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

C21H23FN8O2S — CID 140884416

IUPACN-[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
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[S@@]3(=O)=CCCNCN3C(N)=N2)n1
InChIInChI=1S/C21H23FN8O2S/c1-13-8-14(9-23)10-26-17(13)19(31)28-16-5-4-15(22)18(27-16)21(2)11-33(32)7-3-6-25-12-30(33)20(24)29-21/h4-5,7-8,10,25H,3,6,11-12H2,1-2H3,(H2,24,29)(H,27,28,31)/t21-,33-/m0/s1
InChIKeyHYZDCTGPVDKTEN-VTLMBFNKSA-N
MW470.53 g/mol
LogP0.85
Rot. Bonds3

About 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

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 (PubChem CID 140884416) has the molecular formula C21H23FN8O2S and a molecular weight of 470.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID140884416
Molecular FormulaC21H23FN8O2S
Molecular Weight470.53 g/mol
Exact Mass470.16
IUPAC NameN-[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
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[S@@]3(=O)=CCCNCN3C(N)=N2)n1
InChIInChI=1S/C21H23FN8O2S/c1-13-8-14(9-23)10-26-17(13)19(31)28-16-5-4-15(22)18(27-16)21(2)11-33(32)7-3-6-25-12-30(33)20(24)29-21/h4-5,7-8,10,25H,3,6,11-12H2,1-2H3,(H2,24,29)(H,27,28,31)/t21-,33-/m0/s1
InChIKeyHYZDCTGPVDKTEN-VTLMBFNKSA-N
XLogP0.85
TPSA149.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.53
LogP ≤ 50.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 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 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-[(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-(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
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-[(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-[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
tert-butyl N-[(4S,6S)-4-[6-[(3-chloro-5-cyanopyridine-2-carbonyl)amino]-3-fluoro-2-pyridinyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
CID 140703582
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-[(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-[3-[(1R,6S,7S)-4-amino-6-(difluoromethyl)-3-oxa-2,5-diazabicyclo[5.1.0]oct-4-en-6-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
CID 126755017
N-[3-[(10R)-8-amino-10-methyl-1-oxo-1λ6-thia-2,7,9-triazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 126723414

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)C[S@@]3(=O)=CCCNCN3C(N)=N2)n1.
What is the InChIKey of 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?
The InChIKey is HYZDCTGPVDKTEN-VTLMBFNKSA-N. The full InChI is InChI=1S/C21H23FN8O2S/c1-13-8-14(9-23)10-26-17(13)19(31)28-16-5-4-15(22)18(27-16)21(2)11-33(32)7-3-6-25-12-30(33)20(24)29-21/h4-5,7-8,10,25H,3,6,11-12H2,1-2H3,(H2,24,29)(H,27,28,31)/t21-,33-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 470.53 g/mol, XLogP of 0.85, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140884416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).