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

C17H25F3N4O4 — CID 155829417

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

(3aR,5R,7aR)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155829417) has the molecular formula C17H25F3N4O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is (3aR,5R,7aR)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aR,5R,7aR)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155829417
• Molecular Formula: C17H25F3N4O4
• Molecular Weight: 406.41 g/mol
• Exact Mass: 406.18
• IUPAC Name: (3aR,5R,7aR)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C15H24N4O2.C2HF3O2/c1-17(2)15(20)14-5-4-12-13(21-14)6-7-19(12)10-11-8-16-18(3)9-11;3-2(4,5)1(6)7/h8-9,12-14H,4-7,10H2,1-3H3;(H,6,7)/t12-,13-,14-;/m1./s1
• InChIKey: URRSFHIFRZVZHQ-MBLYYGPHSA-N
• XLogP: 1.26
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	406.41
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3aR,5R,7aR)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155829417) is (3aR,5R,7aR)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (3aR,5R,7aR)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is CN(C)C(=O)[C@H]1CC[C@@H]2[C@@H](CCN2Cc2cnn(C)c2)O1.O=C(O)C(F)(F)F.

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

The InChIKey is URRSFHIFRZVZHQ-MBLYYGPHSA-N. The full InChI is InChI=1S/C15H24N4O2.C2HF3O2/c1-17(2)15(20)14-5-4-12-13(21-14)6-7-19(12)10-11-8-16-18(3)9-11;3-2(4,5)1(6)7/h8-9,12-14H,4-7,10H2,1-3H3;(H,6,7)/t12-,13-,14-;/m1./s1.

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

(3aR,5R,7aR)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 406.41 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,5R,7aR)-N,N-dimethyl-1-[(1-methylpyrazol-4-yl)methyl]-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155829417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).