2-[3-[(4aS,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile

C27H24F2N4O4S — CID 137406903

IUPAC2-[3-[(4aS,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
SMILESCC1(C)C(N)=N[C@@]2(c3cc(Oc4cc(C#N)ccn4)ccc3F)CO[C@@H](c3ccc(F)cc3)C[C@H]2S1(=O)=O
InChIInChI=1S/C27H24F2N4O4S/c1-26(2)25(31)33-27(15-36-22(13-23(27)38(26,34)35)17-3-5-18(28)6-4-17)20-12-19(7-8-21(20)29)37-24-11-16(14-30)9-10-32-24/h3-12,22-23H,13,15H2,1-2H3,(H2,31,33)/t22-,23-,27-/m1/s1
InChIKeyNLARUVVSXLNQML-AZSVPQILSA-N
MW538.58 g/mol
LogP4.31
Rot. Bonds4

About 2-[3-[(4aS,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile

2-[3-[(4aS,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile (PubChem CID 137406903) has the molecular formula C27H24F2N4O4S and a molecular weight of 538.58 g/mol. Its IUPAC name is 2-[3-[(4aS,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[3-[(4aS,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
PubChem CID137406903
Molecular FormulaC27H24F2N4O4S
Molecular Weight538.58 g/mol
Exact Mass538.15
IUPAC Name2-[3-[(4aS,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile
SMILESCC1(C)C(N)=N[C@@]2(c3cc(Oc4cc(C#N)ccn4)ccc3F)CO[C@@H](c3ccc(F)cc3)C[C@H]2S1(=O)=O
InChIInChI=1S/C27H24F2N4O4S/c1-26(2)25(31)33-27(15-36-22(13-23(27)38(26,34)35)17-3-5-18(28)6-4-17)20-12-19(7-8-21(20)29)37-24-11-16(14-30)9-10-32-24/h3-12,22-23H,13,15H2,1-2H3,(H2,31,33)/t22-,23-,27-/m1/s1
InChIKeyNLARUVVSXLNQML-AZSVPQILSA-N
XLogP4.31
TPSA127.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.58
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-[3-[(4aS,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-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-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-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,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile (CID 137406903) is 2-[3-[(4aS,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-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,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-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,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile is CC1(C)C(N)=N[C@@]2(c3cc(Oc4cc(C#N)ccn4)ccc3F)CO[C@@H](c3ccc(F)cc3)C[C@H]2S1(=O)=O.
What is the InChIKey of 2-[3-[(4aS,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile?
The InChIKey is NLARUVVSXLNQML-AZSVPQILSA-N. The full InChI is InChI=1S/C27H24F2N4O4S/c1-26(2)25(31)33-27(15-36-22(13-23(27)38(26,34)35)17-3-5-18(28)6-4-17)20-12-19(7-8-21(20)29)37-24-11-16(14-30)9-10-32-24/h3-12,22-23H,13,15H2,1-2H3,(H2,31,33)/t22-,23-,27-/m1/s1.
What are the key properties of 2-[3-[(4aS,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile?
2-[3-[(4aS,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile has a molecular weight of 538.58 g/mol, XLogP of 4.31, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4aS,7R,8aR)-3-amino-7-(4-fluorophenyl)-2,2-dimethyl-1,1-dioxo-5,7,8,8a-tetrahydropyrano[4,3-b][1,4]thiazin-4a-yl]-4-fluorophenoxy]pyridine-4-carbonitrile is sourced from PubChem (CID 137406903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).