N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

C19H25F3N6O4 — CID 155828413

About N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid

N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155828413) has the molecular formula C19H25F3N6O4 and a molecular weight of 458.44 g/mol. Its IUPAC name is N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155828413
• Molecular Formula: C19H25F3N6O4
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.19
• IUPAC Name: N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(CN2C[C@@H](NC(=O)c3nccn3C)[C@H]3OCCC[C@H]32)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H24N6O2.C2HF3O2/c1-21-6-5-18-16(21)17(24)20-13-11-23(10-12-8-19-22(2)9-12)14-4-3-7-25-15(13)14;3-2(4,5)1(6)7/h5-6,8-9,13-15H,3-4,7,10-11H2,1-2H3,(H,20,24);(H,6,7)/t13-,14-,15-;/m1./s1
• InChIKey: CDAIVGBJQBHUGH-RFMLDLTKSA-N
• XLogP: 0.95
• TPSA: 114.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155828413) is N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@@H](NC(=O)c3nccn3C)[C@H]3OCCC[C@H]32)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is CDAIVGBJQBHUGH-RFMLDLTKSA-N. The full InChI is InChI=1S/C17H24N6O2.C2HF3O2/c1-21-6-5-18-16(21)17(24)20-13-11-23(10-12-8-19-22(2)9-12)14-4-3-7-25-15(13)14;3-2(4,5)1(6)7/h5-6,8-9,13-15H,3-4,7,10-11H2,1-2H3,(H,20,24);(H,6,7)/t13-,14-,15-;/m1./s1.

What are the key properties of N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid?

N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 458.44 g/mol, XLogP of 0.95, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,3aR,7aR)-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-3-yl]-1-methylimidazole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).