(3aR,7aR)-1-(furan-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

C21H28F3N3O5 — CID 155831557

About (3aR,7aR)-1-(furan-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid

(3aR,7aR)-1-(furan-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 155831557) has the molecular formula C21H28F3N3O5 and a molecular weight of 459.47 g/mol. Its IUPAC name is (3aR,7aR)-1-(furan-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aR,7aR)-1-(furan-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
• PubChem CID: 155831557
• Molecular Formula: C21H28F3N3O5
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.20
• IUPAC Name: (3aR,7aR)-1-(furan-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
• SMILES: CN1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)c2ccoc2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H27N3O3.C2HF3O2/c1-20-8-4-14(5-9-20)12-22-17-6-10-21(16(17)2-3-18(22)23)19(24)15-7-11-25-13-15;3-2(4,5)1(6)7/h7,11,13-14,16-17H,2-6,8-10,12H2,1H3;(H,6,7)/t16-,17-;/m1./s1
• InChIKey: RWZFLKXSFAAGJY-GBNZRNLASA-N
• XLogP: 2.46
• TPSA: 94.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-(furan-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aR,7aR)-1-(furan-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 155831557) is (3aR,7aR)-1-(furan-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aR,7aR)-1-(furan-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aR,7aR)-1-(furan-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is CN1CCC(CN2C(=O)CC[C@@H]3[C@H]2CCN3C(=O)c2ccoc2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,7aR)-1-(furan-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?

The InChIKey is RWZFLKXSFAAGJY-GBNZRNLASA-N. The full InChI is InChI=1S/C19H27N3O3.C2HF3O2/c1-20-8-4-14(5-9-20)12-22-17-6-10-21(16(17)2-3-18(22)23)19(24)15-7-11-25-13-15;3-2(4,5)1(6)7/h7,11,13-14,16-17H,2-6,8-10,12H2,1H3;(H,6,7)/t16-,17-;/m1./s1.

What are the key properties of (3aR,7aR)-1-(furan-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid?

(3aR,7aR)-1-(furan-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 459.47 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aR)-1-(furan-3-carbonyl)-4-[(1-methylpiperidin-4-yl)methyl]-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155831557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).