N-[3-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide

C24H27FN6O2S — CID 155567230

IUPACN-[3-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS3(=O)=NCCCCC3(C)C(N)=N2)c1
InChIInChI=1S/C24H27FN6O2S/c1-15-10-16(12-26)13-28-20(15)21(32)30-17-6-7-19(25)18(11-17)23(2)14-34(33)24(3,22(27)31-23)8-4-5-9-29-34/h6-7,10-11,13H,4-5,8-9,14H2,1-3H3,(H2,27,31)(H,30,32)/t23-,24?,34?/m0/s1
InChIKeyDKOASLBBQZRFRK-HQSGPSHOSA-N
MW482.59 g/mol
LogP3.65
Rot. Bonds3

About N-[3-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide

N-[3-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide (PubChem CID 155567230) has the molecular formula C24H27FN6O2S and a molecular weight of 482.59 g/mol. Its IUPAC name is N-[3-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
PubChem CID155567230
Molecular FormulaC24H27FN6O2S
Molecular Weight482.59 g/mol
Exact Mass482.19
IUPAC NameN-[3-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide
SMILESCc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS3(=O)=NCCCCC3(C)C(N)=N2)c1
InChIInChI=1S/C24H27FN6O2S/c1-15-10-16(12-26)13-28-20(15)21(32)30-17-6-7-19(25)18(11-17)23(2)14-34(33)24(3,22(27)31-23)8-4-5-9-29-34/h6-7,10-11,13H,4-5,8-9,14H2,1-3H3,(H2,27,31)(H,30,32)/t23-,24?,34?/m0/s1
InChIKeyDKOASLBBQZRFRK-HQSGPSHOSA-N
XLogP3.65
TPSA133.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[3-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide with MolForge

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Launch Full Analysis

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-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The IUPAC name of N-[3-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide (CID 155567230) is N-[3-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide.
What is the SMILES notation for N-[3-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The canonical SMILES for N-[3-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide is Cc1cc(C#N)cnc1C(=O)Nc1ccc(F)c([C@]2(C)CS3(=O)=NCCCCC3(C)C(N)=N2)c1.
What is the InChIKey of N-[3-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
The InChIKey is DKOASLBBQZRFRK-HQSGPSHOSA-N. The full InChI is InChI=1S/C24H27FN6O2S/c1-15-10-16(12-26)13-28-20(15)21(32)30-17-6-7-19(25)18(11-17)23(2)14-34(33)24(3,22(27)31-23)8-4-5-9-29-34/h6-7,10-11,13H,4-5,8-9,14H2,1-3H3,(H2,27,31)(H,30,32)/t23-,24?,34?/m0/s1.
What are the key properties of N-[3-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide?
N-[3-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide has a molecular weight of 482.59 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(10R)-8-amino-7,10-dimethyl-1-oxo-1λ6-thia-2,9-diazabicyclo[5.4.0]undeca-1,8-dien-10-yl]-4-fluorophenyl]-5-cyano-3-methylpyridine-2-carboxamide is sourced from PubChem (CID 155567230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).