5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile

C20H19FN4S — CID 143834826

IUPAC5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile
SMILESC[C@@]12CCC[C@]1(c1cc(-c3cncc(C#N)c3)ccc1F)N=C(N)SC2
InChIInChI=1S/C20H19FN4S/c1-19-5-2-6-20(19,25-18(23)26-12-19)16-8-14(3-4-17(16)21)15-7-13(9-22)10-24-11-15/h3-4,7-8,10-11H,2,5-6,12H2,1H3,(H2,23,25)/t19-,20+/m0/s1
InChIKeyYGSQXRHCAPLXEK-VQTJNVASSA-N
MW366.47 g/mol
LogP4.21
Rot. Bonds2

About 5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile

5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile (PubChem CID 143834826) has the molecular formula C20H19FN4S and a molecular weight of 366.47 g/mol. Its IUPAC name is 5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile
PubChem CID143834826
Molecular FormulaC20H19FN4S
Molecular Weight366.47 g/mol
Exact Mass366.13
IUPAC Name5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile
SMILESC[C@@]12CCC[C@]1(c1cc(-c3cncc(C#N)c3)ccc1F)N=C(N)SC2
InChIInChI=1S/C20H19FN4S/c1-19-5-2-6-20(19,25-18(23)26-12-19)16-8-14(3-4-17(16)21)15-7-13(9-22)10-24-11-15/h3-4,7-8,10-11H,2,5-6,12H2,1H3,(H2,23,25)/t19-,20+/m0/s1
InChIKeyYGSQXRHCAPLXEK-VQTJNVASSA-N
XLogP4.21
TPSA75.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile with MolForge

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Related Compounds

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
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
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
(4S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-5,6-dihydro-1,3-thiazin-2-amine;dihydrochloride
CID 118305812
5-[3-[(4aS,6S,8aS)-2-amino-4a-fluoro-6-methyl-4,5,6,8-tetrahydropyrano[3,4-d][1,3]thiazin-8a-yl]phenyl]pyridine-3-carbonitrile
CID 146222893
5-[(8R)-2'-amino-5,5,5',5'-tetrafluorospiro[6,7-dihydronaphthalene-8,4'-6H-1,3-oxazine]-2-yl]pyridine-3-carbonitrile
CID 71059889
5-[(4R)-3'-amino-6',6'-difluorospiro[2,3-dihydrochromene-4,5'-2,7-dihydro-1,4-oxazepine]-6-yl]pyridine-3-carbonitrile
CID 71617969
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
5-(3-chlorophenyl)pyridine-3-carbonitrile
CID 71303498
6-(5-chloro-3-pyridinyl)-2,2-dimethylspiro[1,3-dihydronaphthalene-4,4'-5,6-dihydro-1,3-thiazine]-2'-amine
CID 66683751
tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 163742586
CID 57386920
CID 57386920

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
The IUPAC name of 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) is 5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile is C[C@@]12CCC[C@]1(c1cc(-c3cncc(C#N)c3)ccc1F)N=C(N)SC2.
What is the InChIKey of 5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
The InChIKey is YGSQXRHCAPLXEK-VQTJNVASSA-N. The full InChI is InChI=1S/C20H19FN4S/c1-19-5-2-6-20(19,25-18(23)26-12-19)16-8-14(3-4-17(16)21)15-7-13(9-22)10-24-11-15/h3-4,7-8,10-11H,2,5-6,12H2,1H3,(H2,23,25)/t19-,20+/m0/s1.
What are the key properties of 5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile?
5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile has a molecular weight of 366.47 g/mol, XLogP of 4.21, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(4aR,7aR)-2-amino-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-7a-yl]-4-fluorophenyl]pyridine-3-carbonitrile is sourced from PubChem (CID 143834826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).