5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile

C21H21FN4O2S — CID 71532119

IUPAC5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(-c3cncc(C#N)c3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C21H21FN4O2S/c1-20(13-29(27,28)21(19(24)26-20)6-2-3-7-21)17-9-15(4-5-18(17)22)16-8-14(10-23)11-25-12-16/h4-5,8-9,11-12H,2-3,6-7,13H2,1H3,(H2,24,26)/t20-/m0/s1
InChIKeyZMEFTVWOMQBUQF-FQEVSTJZSA-N
MW412.49 g/mol
LogP3.07
Rot. Bonds2

About 5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile

5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile (PubChem CID 71532119) has the molecular formula C21H21FN4O2S and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile
PubChem CID71532119
Molecular FormulaC21H21FN4O2S
Molecular Weight412.49 g/mol
Exact Mass412.14
IUPAC Name5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile
SMILESC[C@@]1(c2cc(-c3cncc(C#N)c3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1
InChIInChI=1S/C21H21FN4O2S/c1-20(13-29(27,28)21(19(24)26-20)6-2-3-7-21)17-9-15(4-5-18(17)22)16-8-14(10-23)11-25-12-16/h4-5,8-9,11-12H,2-3,6-7,13H2,1H3,(H2,24,26)/t20-/m0/s1
InChIKeyZMEFTVWOMQBUQF-FQEVSTJZSA-N
XLogP3.07
TPSA109.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.49
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

3-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]benzonitrile
CID 71532117
(7R)-7-(2-fluorophenyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 90024450
5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 143834826
7-[2-fluoro-5-(4-pyridin-3-yltriazol-1-yl)phenyl]-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 78101254
5-[3-[(4S,6S)-2-amino-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-4-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 86279218
(7S)-7-(2-bromo-5-fluoro-4-pyridinyl)-7-methyl-5,5-dioxo-5λ6-thia-8-azaspiro[3.5]non-8-en-9-amine
CID 86715848
5-[3-[(5R,6R)-2-amino-5-fluoro-6-methyl-4,5-dihydro-1,3-oxazin-6-yl]-4-fluorophenyl]pyridine-3-carbonitrile
CID 71014867
N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-(trifluoromethyl)pyridine-2-carboxamide
CID 89419853
(8R)-8-[2-fluoro-5-[(3-methyl-1,7-naphthyridin-8-yl)methyl]phenyl]-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-10-amine
CID 159917117
N-[3-[(7R)-9-amino-2,7-dimethyl-5,5-dioxo-5λ6-thia-2,8-diazaspiro[3.5]non-8-en-7-yl]-4-fluorophenyl]-5-cyano-3-(difluoromethyl)pyridine-2-carboxamide
CID 85471907
(3R,6R)-3-(2-fluoro-5-nitrophenyl)-3,6-dimethyl-6-(4-methylphenyl)-1,1-dioxo-2H-1,4-thiazin-5-amine
CID 122705734
N-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-2-oxa-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]-5-chloro-3-cyanopyridine-2-carboxamide
CID 71532736

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
The IUPAC name of 5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile (CID 71532119) is 5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile is C[C@@]1(c2cc(-c3cncc(C#N)c3)ccc2F)CS(=O)(=O)C2(CCCC2)C(N)=N1.
What is the InChIKey of 5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
The InChIKey is ZMEFTVWOMQBUQF-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21FN4O2S/c1-20(13-29(27,28)21(19(24)26-20)6-2-3-7-21)17-9-15(4-5-18(17)22)16-8-14(10-23)11-25-12-16/h4-5,8-9,11-12H,2-3,6-7,13H2,1H3,(H2,24,26)/t20-/m0/s1.
What are the key properties of 5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile has a molecular weight of 412.49 g/mol, XLogP of 3.07, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(8R)-10-amino-8-methyl-6,6-dioxo-6λ6-thia-9-azaspiro[4.5]dec-9-en-8-yl]-4-fluorophenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 71532119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).