2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile

C22H25FN4O4S — CID 137406884

IUPAC2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
SMILESC[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(C#N)ccn4)ccc3F)(CO1)N=C(N)C(C)(C)S2(O)O
InChIInChI=1S/C22H25FN4O4S/c1-13-8-18-22(12-30-13,27-20(25)21(2,3)32(18,28)29)16-10-15(4-5-17(16)23)31-19-9-14(11-24)6-7-26-19/h4-7,9-10,13,18,28-29H,8,12H2,1-3H3,(H2,25,27)/t13-,18+,22+/m0/s1
InChIKeyLYOFQDGMUMLONC-PFDOBSCMSA-N
MW460.53 g/mol
LogP4.16
Rot. Bonds3

About 2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile

2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile (PubChem CID 137406884) has the molecular formula C22H25FN4O4S and a molecular weight of 460.53 g/mol. Its IUPAC name is 2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
PubChem CID137406884
Molecular FormulaC22H25FN4O4S
Molecular Weight460.53 g/mol
Exact Mass460.16
IUPAC Name2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
SMILESC[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(C#N)ccn4)ccc3F)(CO1)N=C(N)C(C)(C)S2(O)O
InChIInChI=1S/C22H25FN4O4S/c1-13-8-18-22(12-30-13,27-20(25)21(2,3)32(18,28)29)16-10-15(4-5-17(16)23)31-19-9-14(11-24)6-7-26-19/h4-7,9-10,13,18,28-29H,8,12H2,1-3H3,(H2,25,27)/t13-,18+,22+/m0/s1
InChIKeyLYOFQDGMUMLONC-PFDOBSCMSA-N
XLogP4.16
TPSA133.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.53
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile with MolForge

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Related Compounds

2-[3-[(4aS,8aR)-3-amino-1,1-dihydroxy-2,2,7,7-tetramethyl-8,8a-dihydro-5H-pyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
CID 166651810
2-[3-(2-amino-3-methyl-4-oxo-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-8a-yl)-4-fluorophenoxy]pyridine-4-carbonitrile
CID 145089223
4-[[3-[(4aS,7S,8aR)-3-amino-2,7-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]methyl]bicyclo[3.1.1]heptane-2-carbonitrile
CID 166657748
2-(4-fluorophenoxy)pyridine-4-carbonitrile
CID 24695486
(4aS,7R,8aR)-4a-[2-fluoro-5-(5-fluoropyrimidin-4-yl)oxyphenyl]-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-3-amine
CID 130302452
(4aS,7S,8aR)-4a-[2-fluoro-5-(6-methoxypyrazin-2-yl)oxyphenyl]-2,7-dimethyl-3-methylidene-5,7,8,8a-tetrahydro-4H-pyrano[3,4-e][1,2,4]thiadiazine 1,1-dioxide
CID 158367583
2-(4-bromo-3-methylphenoxy)pyridine-4-carbonitrile
CID 83132770
(4aR,8aS)-2-amino-8a-[2-fluoro-5-[(4-methoxy-2-pyridinyl)oxy]phenyl]-3-methyl-4a,5,6,8-tetrahydropyrano[3,4-d]pyrimidin-4-one
CID 155001039
CID 159038090
CID 159038090
methyl (4aS,7aS)-3-amino-4a-(2-fluorophenyl)-2,2-dimethyl-1,1-dioxo-7,7a-dihydro-5H-furo[3,4-b][1,4]thiazine-7-carboxylate
CID 118553305
2-(4-cyano-2-fluorophenoxy)pyridine-4-carbonitrile
CID 107664811
(3S,4aS,5S,7aS)-2-amino-7a-(5-amino-2-fluorophenyl)-5-(fluoromethyl)-3-methyl-4,4a,5,7-tetrahydrofuro[3,4-b]pyridine-3-carbonitrile
CID 142342080

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile?
The IUPAC name of 2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile (CID 137406884) is 2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile?
The canonical SMILES for 2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile is C[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(C#N)ccn4)ccc3F)(CO1)N=C(N)C(C)(C)S2(O)O.
What is the InChIKey of 2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile?
The InChIKey is LYOFQDGMUMLONC-PFDOBSCMSA-N. The full InChI is InChI=1S/C22H25FN4O4S/c1-13-8-18-22(12-30-13,27-20(25)21(2,3)32(18,28)29)16-10-15(4-5-17(16)23)31-19-9-14(11-24)6-7-26-19/h4-7,9-10,13,18,28-29H,8,12H2,1-3H3,(H2,25,27)/t13-,18+,22+/m0/s1.
What are the key properties of 2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile?
2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile has a molecular weight of 460.53 g/mol, XLogP of 4.16, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4aS,7S,8aR)-3-amino-1,1-dihydroxy-2,2,7-trimethyl-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile is sourced from PubChem (CID 137406884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).