2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile

C21H22FN5O5S — CID 137462330

IUPAC2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
SMILESCOC[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(C#N)ccn4)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O
InChIInChI=1S/C21H22FN5O5S/c1-27-20(24)26-21(12-31-15(11-30-2)9-18(21)33(27,28)29)16-8-14(3-4-17(16)22)32-19-7-13(10-23)5-6-25-19/h3-8,15,18H,9,11-12H2,1-2H3,(H2,24,26)/t15-,18-,21-/m1/s1
InChIKeyIKXTYERQAYAFRG-FQELHTAISA-N
MW475.50 g/mol
LogP1.47
Rot. Bonds5

About 2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile

2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile (PubChem CID 137462330) has the molecular formula C21H22FN5O5S and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
PubChem CID137462330
Molecular FormulaC21H22FN5O5S
Molecular Weight475.50 g/mol
Exact Mass475.13
IUPAC Name2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
SMILESCOC[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(C#N)ccn4)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O
InChIInChI=1S/C21H22FN5O5S/c1-27-20(24)26-21(12-31-15(11-30-2)9-18(21)33(27,28)29)16-8-14(3-4-17(16)22)32-19-7-13(10-23)5-6-25-19/h3-8,15,18H,9,11-12H2,1-2H3,(H2,24,26)/t15-,18-,21-/m1/s1
InChIKeyIKXTYERQAYAFRG-FQELHTAISA-N
XLogP1.47
TPSA140.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.50
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile?
The IUPAC name of 2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile (CID 137462330) is 2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile?
The canonical SMILES for 2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile is COC[C@H]1C[C@@H]2[C@](c3cc(Oc4cc(C#N)ccn4)ccc3F)(CO1)N=C(N)N(C)S2(=O)=O.
What is the InChIKey of 2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile?
The InChIKey is IKXTYERQAYAFRG-FQELHTAISA-N. The full InChI is InChI=1S/C21H22FN5O5S/c1-27-20(24)26-21(12-31-15(11-30-2)9-18(21)33(27,28)29)16-8-14(3-4-17(16)22)32-19-7-13(10-23)5-6-25-19/h3-8,15,18H,9,11-12H2,1-2H3,(H2,24,26)/t15-,18-,21-/m1/s1.
What are the key properties of 2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile?
2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile has a molecular weight of 475.50 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4aS,7R,8aR)-3-amino-7-(methoxymethyl)-2-methyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[3,4-e][1,2,4]thiadiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile is sourced from PubChem (CID 137462330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).