(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)

C24H26F9N3O8S — CID 127022357

IUPAC(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1C[C@@H](OCc2ccccn2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.3C2HF3O2/c1-13-17(24-12-20-13)10-21-9-16(18-15(21)6-4-8-22-18)23-11-14-5-2-3-7-19-14;3*3-2(4,5)1(6)7/h2-3,5,7,12,15-16,18H,4,6,8-11H2,1H3;3*(H,6,7)/t15-,16-,18+;;;/m1.../s1
InChIKeyGSOKABYYTNIQQI-LDRNJAEPSA-N
MW687.53 g/mol
LogP4.70
Rot. Bonds5

About (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)

(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (PubChem CID 127022357) has the molecular formula C24H26F9N3O8S and a molecular weight of 687.53 g/mol. Its IUPAC name is (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
PubChem CID127022357
Molecular FormulaC24H26F9N3O8S
Molecular Weight687.53 g/mol
Exact Mass687.13
IUPAC Name(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)
SMILESCc1ncsc1CN1C[C@@H](OCc2ccccn2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N3O2S.3C2HF3O2/c1-13-17(24-12-20-13)10-21-9-16(18-15(21)6-4-8-22-18)23-11-14-5-2-3-7-19-14;3*3-2(4,5)1(6)7/h2-3,5,7,12,15-16,18H,4,6,8-11H2,1H3;3*(H,6,7)/t15-,16-,18+;;;/m1.../s1
InChIKeyGSOKABYYTNIQQI-LDRNJAEPSA-N
XLogP4.70
TPSA159.38 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500687.53
LogP ≤ 54.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The IUPAC name of (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) (CID 127022357) is (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1C[C@@H](OCc2ccccn2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?
The InChIKey is GSOKABYYTNIQQI-LDRNJAEPSA-N. The full InChI is InChI=1S/C18H23N3O2S.3C2HF3O2/c1-13-17(24-12-20-13)10-21-9-16(18-15(21)6-4-8-22-18)23-11-14-5-2-3-7-19-14;3*3-2(4,5)1(6)7/h2-3,5,7,12,15-16,18H,4,6,8-11H2,1H3;3*(H,6,7)/t15-,16-,18+;;;/m1.../s1.
What are the key properties of (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid)?
(3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 687.53 g/mol, XLogP of 4.70, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-(pyridin-2-ylmethoxy)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 127022357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).