N-[[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

C17H21F3N6O4S — CID 155844499

About N-[[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid

N-[[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155844499) has the molecular formula C17H21F3N6O4S and a molecular weight of 462.45 g/mol. Its IUPAC name is N-[[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155844499
• Molecular Formula: C17H21F3N6O4S
• Molecular Weight: 462.45 g/mol
• Exact Mass: 462.13
• IUPAC Name: N-[[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cc1nnc(N2C[C@@H]3[C@@H](CNC(=O)c4ccnn4C)CO[C@@H]3C2)s1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H20N6O2S.C2HF3O2/c1-9-18-19-15(24-9)21-6-11-10(8-23-13(11)7-21)5-16-14(22)12-3-4-17-20(12)2;3-2(4,5)1(6)7/h3-4,10-11,13H,5-8H2,1-2H3,(H,16,22);(H,6,7)/t10-,11+,13+;/m0./s1
• InChIKey: KBMDZOMVCNGDDP-YFYDJDKWSA-N
• XLogP: 1.09
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	462.45
LogP ≤ 5	1.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155844499) is N-[[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is Cc1nnc(N2C[C@@H]3[C@@H](CNC(=O)c4ccnn4C)CO[C@@H]3C2)s1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is KBMDZOMVCNGDDP-YFYDJDKWSA-N. The full InChI is InChI=1S/C15H20N6O2S.C2HF3O2/c1-9-18-19-15(24-9)21-6-11-10(8-23-13(11)7-21)5-16-14(22)12-3-4-17-20(12)2;3-2(4,5)1(6)7/h3-4,10-11,13H,5-8H2,1-2H3,(H,16,22);(H,6,7)/t10-,11+,13+;/m0./s1.

What are the key properties of N-[[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid?

N-[[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 462.45 g/mol, XLogP of 1.09, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[(3S,3aS,6aS)-5-(5-methyl-1,3,4-thiadiazol-2-yl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-3-yl]methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155844499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).