(3aR,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-N-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid

C24H37F3N6O5 — CID 155836054

About (3aR,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-N-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid

(3aR,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-N-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155836054) has the molecular formula C24H37F3N6O5 and a molecular weight of 546.59 g/mol. Its IUPAC name is (3aR,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-N-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aR,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-N-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155836054
• Molecular Formula: C24H37F3N6O5
• Molecular Weight: 546.59 g/mol
• Exact Mass: 546.28
• IUPAC Name: (3aR,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-N-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CC(C)NC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(Cc3cnn(C)c3)C[C@@H]2C1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H36N6O3.C2HF3O2/c1-17(2)24-21(30)28-6-4-5-22(20(29)27-7-9-31-10-8-27)16-26(14-19(22)15-28)13-18-11-23-25(3)12-18;3-2(4,5)1(6)7/h11-12,17,19H,4-10,13-16H2,1-3H3,(H,24,30);(H,6,7)/t19-,22+;/m1./s1
• InChIKey: ANNFRYPAEGXGMV-GVWAYPJCSA-N
• XLogP: 1.54
• TPSA: 120.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.59
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3aR,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-N-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of (3aR,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-N-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155836054) is (3aR,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-N-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (3aR,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-N-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for (3aR,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-N-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)N1CCC[C@]2(C(=O)N3CCOCC3)CN(Cc3cnn(C)c3)C[C@@H]2C1.O=C(O)C(F)(F)F.

What is the InChIKey of (3aR,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-N-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is ANNFRYPAEGXGMV-GVWAYPJCSA-N. The full InChI is InChI=1S/C22H36N6O3.C2HF3O2/c1-17(2)24-21(30)28-6-4-5-22(20(29)27-7-9-31-10-8-27)16-26(14-19(22)15-28)13-18-11-23-25(3)12-18;3-2(4,5)1(6)7/h11-12,17,19H,4-10,13-16H2,1-3H3,(H,24,30);(H,6,7)/t19-,22+;/m1./s1.

What are the key properties of (3aR,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-N-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid?

(3aR,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-N-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 546.59 g/mol, XLogP of 1.54, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,8aR)-2-[(1-methylpyrazol-4-yl)methyl]-8a-(morpholine-4-carbonyl)-N-propan-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155836054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).