(3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

C20H27F6N3O5S — CID 155823830

About (3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)

(3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155823830) has the molecular formula C20H27F6N3O5S and a molecular weight of 535.51 g/mol. Its IUPAC name is (3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155823830
• Molecular Formula: C20H27F6N3O5S
• Molecular Weight: 535.51 g/mol
• Exact Mass: 535.16
• IUPAC Name: (3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CC[C@H]3CO[C@H](CN4CCCC4)[C@H]3C2)n1
• InChI: InChI=1S/C16H25N3OS.2C2HF3O2/c1-2-6-18(5-1)10-15-14-9-19(7-3-13(14)12-20-15)11-16-17-4-8-21-16;2*3-2(4,5)1(6)7/h4,8,13-15H,1-3,5-7,9-12H2;2*(H,6,7)/t13-,14-,15+;;/m0../s1
• InChIKey: NDESWYKSOHDPIT-DPJDSMRSSA-N
• XLogP: 3.34
• TPSA: 103.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.51
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) (CID 155823830) is (3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1csc(CN2CC[C@H]3CO[C@H](CN4CCCC4)[C@H]3C2)n1.

What is the InChIKey of (3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is NDESWYKSOHDPIT-DPJDSMRSSA-N. The full InChI is InChI=1S/C16H25N3OS.2C2HF3O2/c1-2-6-18(5-1)10-15-14-9-19(7-3-13(14)12-20-15)11-16-17-4-8-21-16;2*3-2(4,5)1(6)7/h4,8,13-15H,1-3,5-7,9-12H2;2*(H,6,7)/t13-,14-,15+;;/m0../s1.

What are the key properties of (3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid)?

(3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 535.51 g/mol, XLogP of 3.34, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3aR,7aR)-3-(pyrrolidin-1-ylmethyl)-5-(1,3-thiazol-2-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155823830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).