N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide

C23H25FN6O2S — CID 137392390

IUPACN-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)C(C)(C)[S@@]3(=O)=NCC[C@@H]23)c1
InChIInChI=1S/C23H25FN6O2S/c1-13-9-14(11-25)12-27-19(13)20(31)29-15-5-6-17(24)16(10-15)23(4)18-7-8-28-33(18,32)22(2,3)21(26)30-23/h5-6,9-10,12,18H,7-8H2,1-4H3,(H2,26,30)(H,29,31)/t18-,23+,33+/m0/s1
InChIKeyFDHZALOQNQTHFY-INCWNZBPSA-N
MW468.56 g/mol
LogP3.26
Rot. Bonds3

About N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide

N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide (PubChem CID 137392390) has the molecular formula C23H25FN6O2S and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
PubChem CID137392390
Molecular FormulaC23H25FN6O2S
Molecular Weight468.56 g/mol
Exact Mass468.17
IUPAC NameN-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)C(C)(C)[S@@]3(=O)=NCC[C@@H]23)c1
InChIInChI=1S/C23H25FN6O2S/c1-13-9-14(11-25)12-27-19(13)20(31)29-15-5-6-17(24)16(10-15)23(4)18-7-8-28-33(18,32)22(2,3)21(26)30-23/h5-6,9-10,12,18H,7-8H2,1-4H3,(H2,26,30)(H,29,31)/t18-,23+,33+/m0/s1
InChIKeyFDHZALOQNQTHFY-INCWNZBPSA-N
XLogP3.26
TPSA133.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide with MolForge

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Related Compounds

Verubecestat
CID 51352361
Atabecestat
CID 68254185
Example 1 (WO2011029803)
CID 50938551
N-{3-[(4s)-2-Amino-4-Methyl-5,6-Dihydro-4h-1,3-Oxazin-4-Yl]-4-Fluorophenyl}-5-Cyanopyridine-2-Carboxamide
CID 53241445
(S)-N-(3-(2-amino-6-(fluoromethyl)-4-methyl-4H-1,3-oxazin-4-yl)-4-fluorophenyl)-5-cyanopicolinamide
CID 71466345
N-{3-[(3R)-1-amino-3-methyl-3,4-dihydropyrrolo[1,2-a]pyrazin-3-yl]-4-fluorophenyl}-5-cyanopyridine-2-carboxamide
CID 90656190
N-[3-[(4S)-2-amino-4-methyl-5,6-dihydro-1,3-thiazin-4-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 25115954
N-[3-[(5R)-3-amino-2,5-dimethyl-1,1-dioxo-6H-1,2,4-thiadiazin-5-yl]-4-fluorophenyl]-5-chloropyridine-2-carboxamide
CID 51039270
N-[3-(1-amino-5-fluoro-3-methyl-4H-2,7-naphthyridin-3-yl)-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 56968932
5-Chloro-pyridine-2-carboxylic acid [3-((R)-5-amino-3,6,6-trimethyl-1,1-dioxo-1,2,3,6-tetrahydro-1lambda6-[1,4]thiazin-3-yl)-4-fluoro-phenyl]-amide
CID 66562362
N-[3-[(1S,7S)-3-amino-4-thia-2-azabicyclo[5.1.0]oct-2-en-1-yl]phenyl]-5-cyanopyridine-2-carboxamide
CID 71183876
N-[3-[(4aS,7aS)-3-amino-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazin-4a-yl]-4-fluorophenyl]-5-cyanopyridine-2-carboxamide
CID 75593331

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide (CID 137392390) is N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide is Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@@]2(C)N=C(N)C(C)(C)[S@@]3(=O)=NCC[C@@H]23)c1.
What is the InChIKey of N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The InChIKey is FDHZALOQNQTHFY-INCWNZBPSA-N. The full InChI is InChI=1S/C23H25FN6O2S/c1-13-9-14(11-25)12-27-19(13)20(31)29-15-5-6-17(24)16(10-15)23(4)18-7-8-28-33(18,32)22(2,3)21(26)30-23/h5-6,9-10,12,18H,7-8H2,1-4H3,(H2,26,30)(H,29,31)/t18-,23+,33+/m0/s1.
What are the key properties of N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide has a molecular weight of 468.56 g/mol, XLogP of 3.26, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1R,5R,6S)-3-amino-2,2,5-trimethyl-1-oxo-1λ6-thia-4,9-diazabicyclo[4.3.0]nona-1(9),3-dien-5-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 137392390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).