(2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C21H23F6N5O6S — CID 155827416

About (2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

(2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155827416) has the molecular formula C21H23F6N5O6S and a molecular weight of 587.50 g/mol. Its IUPAC name is (2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155827416
• Molecular Formula: C21H23F6N5O6S
• Molecular Weight: 587.50 g/mol
• Exact Mass: 587.13
• IUPAC Name: (2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cc1nnc(N2CC[C@H]3C[C@H](C(=O)NCc4cccnc4)O[C@@H]3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H21N5O2S.2C2HF3O2/c1-11-20-21-17(25-11)22-6-4-13-7-14(24-15(13)10-22)16(23)19-9-12-3-2-5-18-8-12;2*3-2(4,5)1(6)7/h2-3,5,8,13-15H,4,6-7,9-10H2,1H3,(H,19,23);2*(H,6,7)/t13-,14+,15+;;/m0../s1
• InChIKey: VSORQTWCIQOWGH-ZFSDTUNKSA-N
• XLogP: 2.81
• TPSA: 154.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.50
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155827416) is (2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is Cc1nnc(N2CC[C@H]3C[C@H](C(=O)NCc4cccnc4)O[C@@H]3C2)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of (2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is VSORQTWCIQOWGH-ZFSDTUNKSA-N. The full InChI is InChI=1S/C17H21N5O2S.2C2HF3O2/c1-11-20-21-17(25-11)22-6-4-13-7-14(24-15(13)10-22)16(23)19-9-12-3-2-5-18-8-12;2*3-2(4,5)1(6)7/h2-3,5,8,13-15H,4,6-7,9-10H2,1H3,(H,19,23);2*(H,6,7)/t13-,14+,15+;;/m0../s1.

What are the key properties of (2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

(2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 587.50 g/mol, XLogP of 2.81, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3aS,7aS)-6-(5-methyl-1,3,4-thiadiazol-2-yl)-N-(pyridin-3-ylmethyl)-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155827416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).