(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C23H27F6N3O6S — CID 155829724

About (3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)

(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155829724) has the molecular formula C23H27F6N3O6S and a molecular weight of 587.54 g/mol. Its IUPAC name is (3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155829724
• Molecular Formula: C23H27F6N3O6S
• Molecular Weight: 587.54 g/mol
• Exact Mass: 587.15
• IUPAC Name: (3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1ncsc1CN1CC[C@H]2OCC[C@@]2(COCc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25N3O2S.2C2HF3O2/c1-15-17(25-14-21-15)10-22-7-4-18-19(12-22,5-8-24-18)13-23-11-16-3-2-6-20-9-16;2*3-2(4,5)1(6)7/h2-3,6,9,14,18H,4-5,7-8,10-13H2,1H3;2*(H,6,7)/t18-,19+;;/m1../s1
• InChIKey: BHGDXUCYPROVNM-QNCHGCKQSA-N
• XLogP: 4.31
• TPSA: 122.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.54
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155829724) is (3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is Cc1ncsc1CN1CC[C@H]2OCC[C@@]2(COCc2cccnc2)C1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is BHGDXUCYPROVNM-QNCHGCKQSA-N. The full InChI is InChI=1S/C19H25N3O2S.2C2HF3O2/c1-15-17(25-14-21-15)10-22-7-4-18-19(12-22,5-8-24-18)13-23-11-16-3-2-6-20-9-16;2*3-2(4,5)1(6)7/h2-3,6,9,14,18H,4-5,7-8,10-13H2,1H3;2*(H,6,7)/t18-,19+;;/m1../s1.

What are the key properties of (3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

(3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.54 g/mol, XLogP of 4.31, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,7aR)-5-[(4-methyl-1,3-thiazol-5-yl)methyl]-3a-(pyridin-3-ylmethoxymethyl)-2,3,4,6,7,7a-hexahydrofuro[3,2-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155829724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).