(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

C22H25F6N3O6S — CID 127023040

IUPAC(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COC[C@H]2CC[C@H]3[C@H](CCN3Cc3nccs3)O2)c1
InChIInChI=1S/C18H23N3O2S.2C2HF3O2/c1-2-14(10-19-6-1)12-22-13-15-3-4-16-17(23-15)5-8-21(16)11-18-20-7-9-24-18;2*3-2(4,5)1(6)7/h1-2,6-7,9-10,15-17H,3-5,8,11-13H2;2*(H,6,7)/t15-,16+,17+;;/m1../s1
InChIKeyKTIOQMBSKAJYNI-LKLBIAKRSA-N
MW573.51 g/mol
LogP4.14
Rot. Bonds6

About (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)

(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 127023040) has the molecular formula C22H25F6N3O6S and a molecular weight of 573.51 g/mol. Its IUPAC name is (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
PubChem CID127023040
Molecular FormulaC22H25F6N3O6S
Molecular Weight573.51 g/mol
Exact Mass573.14
IUPAC Name(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COC[C@H]2CC[C@H]3[C@H](CCN3Cc3nccs3)O2)c1
InChIInChI=1S/C18H23N3O2S.2C2HF3O2/c1-2-14(10-19-6-1)12-22-13-15-3-4-16-17(23-15)5-8-21(16)11-18-20-7-9-24-18;2*3-2(4,5)1(6)7/h1-2,6-7,9-10,15-17H,3-5,8,11-13H2;2*(H,6,7)/t15-,16+,17+;;/m1../s1
InChIKeyKTIOQMBSKAJYNI-LKLBIAKRSA-N
XLogP4.14
TPSA122.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.51
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 127023040) is (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1cncc(COC[C@H]2CC[C@H]3[C@H](CCN3Cc3nccs3)O2)c1.
What is the InChIKey of (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is KTIOQMBSKAJYNI-LKLBIAKRSA-N. The full InChI is InChI=1S/C18H23N3O2S.2C2HF3O2/c1-2-14(10-19-6-1)12-22-13-15-3-4-16-17(23-15)5-8-21(16)11-18-20-7-9-24-18;2*3-2(4,5)1(6)7/h1-2,6-7,9-10,15-17H,3-5,8,11-13H2;2*(H,6,7)/t15-,16+,17+;;/m1../s1.
What are the key properties of (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?
(3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 573.51 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,7aS)-5-(pyridin-3-ylmethoxymethyl)-1-(1,3-thiazol-2-ylmethyl)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127023040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).