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

C21H25F3N4O4 — CID 127021565

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

(3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (PubChem CID 127021565) has the molecular formula C21H25F3N4O4 and a molecular weight of 454.45 g/mol. Its IUPAC name is (3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-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-[(4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
• PubChem CID: 127021565
• Molecular Formula: C21H25F3N4O4
• Molecular Weight: 454.45 g/mol
• Exact Mass: 454.18
• IUPAC Name: (3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid
• SMILES: COc1ccc(CN2CC[C@@H]3[C@H]2CCC(=O)N3c2cnn(C)c2)cc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H24N4O2.C2HF3O2/c1-21-13-15(11-20-21)23-18-9-10-22(17(18)7-8-19(23)24)12-14-3-5-16(25-2)6-4-14;3-2(4,5)1(6)7/h3-6,11,13,17-18H,7-10,12H2,1-2H3;(H,6,7)/t17-,18-;/m1./s1
• InChIKey: HEPXUBNIOMXHEJ-JAXOOIEVSA-N
• XLogP: 2.83
• TPSA: 87.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.45
LogP ≤ 5	2.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-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-[(4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid (CID 127021565) is (3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-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-[(4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-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-[(4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is COc1ccc(CN2CC[C@@H]3[C@H]2CCC(=O)N3c2cnn(C)c2)cc1.O=C(O)C(F)(F)F.

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

The InChIKey is HEPXUBNIOMXHEJ-JAXOOIEVSA-N. The full InChI is InChI=1S/C19H24N4O2.C2HF3O2/c1-21-13-15(11-20-21)23-18-9-10-22(17(18)7-8-19(23)24)12-14-3-5-16(25-2)6-4-14;3-2(4,5)1(6)7/h3-6,11,13,17-18H,7-10,12H2,1-2H3;(H,6,7)/t17-,18-;/m1./s1.

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

(3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid has a molecular weight of 454.45 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,7aR)-1-[(4-methoxyphenyl)methyl]-4-(1-methylpyrazol-4-yl)-2,3,3a,6,7,7a-hexahydropyrrolo[3,2-b]pyridin-5-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127021565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).