N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

C17H20F3N5O4S — CID 155826951

About N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid

N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155826951) has the molecular formula C17H20F3N5O4S and a molecular weight of 447.44 g/mol. Its IUPAC name is N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155826951
• Molecular Formula: C17H20F3N5O4S
• Molecular Weight: 447.44 g/mol
• Exact Mass: 447.12
• IUPAC Name: N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(CN2C[C@@H](NC(=O)c3cscn3)[C@H]3COC[C@H]32)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H19N5O2S.C2HF3O2/c1-19-3-10(2-17-19)4-20-5-12(11-6-22-7-14(11)20)18-15(21)13-8-23-9-16-13;3-2(4,5)1(6)7/h2-3,8-9,11-12,14H,4-7H2,1H3,(H,18,21);(H,6,7)/t11-,12-,14-;/m1./s1
• InChIKey: QSBXBEUCPOEYSN-PGCMWVOQSA-N
• XLogP: 1.14
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	447.44
LogP ≤ 5	1.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid (CID 155826951) is N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@@H](NC(=O)c3cscn3)[C@H]3COC[C@H]32)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is QSBXBEUCPOEYSN-PGCMWVOQSA-N. The full InChI is InChI=1S/C15H19N5O2S.C2HF3O2/c1-19-3-10(2-17-19)4-20-5-12(11-6-22-7-14(11)20)18-15(21)13-8-23-9-16-13;3-2(4,5)1(6)7/h2-3,8-9,11-12,14H,4-7H2,1H3,(H,18,21);(H,6,7)/t11-,12-,14-;/m1./s1.

What are the key properties of N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid?

N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 447.44 g/mol, XLogP of 1.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S,3aR,6aS)-1-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-1,3-thiazole-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155826951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).