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

C21H23F6N3O6S — CID 155823799

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

(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823799) has the molecular formula C21H23F6N3O6S and a molecular weight of 559.49 g/mol. Its IUPAC name is (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155823799
• Molecular Formula: C21H23F6N3O6S
• Molecular Weight: 559.49 g/mol
• Exact Mass: 559.12
• IUPAC Name: (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncsc1CN1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H21N3O2S.2C2HF3O2/c1-12-16(23-11-19-12)10-20-9-15(17-14(20)5-3-7-21-17)22-13-4-2-6-18-8-13;2*3-2(4,5)1(6)7/h2,4,6,8,11,14-15,17H,3,5,7,9-10H2,1H3;2*(H,6,7)/t14-,15+,17+;;/m1../s1
• InChIKey: HDUMITWOBDXESY-JDPULDLWSA-N
• XLogP: 3.92
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.49
LogP ≤ 5	3.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) (CID 155823799) is (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-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 (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1C[C@H](Oc2cccnc2)[C@H]2OCCC[C@H]21.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is HDUMITWOBDXESY-JDPULDLWSA-N. The full InChI is InChI=1S/C17H21N3O2S.2C2HF3O2/c1-12-16(23-11-19-12)10-20-9-15(17-14(20)5-3-7-21-17)22-13-4-2-6-18-8-13;2*3-2(4,5)1(6)7/h2,4,6,8,11,14-15,17H,3,5,7,9-10H2,1H3;2*(H,6,7)/t14-,15+,17+;;/m1../s1.

What are the key properties of (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid)?

(3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 559.49 g/mol, XLogP of 3.92, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aS,7aR)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]-3-pyridin-3-yloxy-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).