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

C26H38F3N5O4 — CID 155852396

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

(3aR,8aR)-5-(cyclopentanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155852396) has the molecular formula C26H38F3N5O4 and a molecular weight of 541.62 g/mol. Its IUPAC name is (3aR,8aR)-5-(cyclopentanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (3aR,8aR)-5-(cyclopentanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 155852396
• Molecular Formula: C26H38F3N5O4
• Molecular Weight: 541.62 g/mol
• Exact Mass: 541.29
• IUPAC Name: (3aR,8aR)-5-(cyclopentanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(CN2C[C@@H]3CN(C(=O)C4CCCC4)CCC[C@]3(C(=O)NCC3CC3)C2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C24H37N5O2.C2HF3O2/c1-27-13-19(12-26-27)14-28-15-21-16-29(22(30)20-5-2-3-6-20)10-4-9-24(21,17-28)23(31)25-11-18-7-8-18;3-2(4,5)1(6)7/h12-13,18,20-21H,2-11,14-17H2,1H3,(H,25,31);(H,6,7)/t21-,24+;/m1./s1
• InChIKey: GQDASNBYZKBIGX-WKDBURHASA-N
• XLogP: 2.81
• TPSA: 107.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.62
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (3aR,8aR)-5-(cyclopentanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid (CID 155852396) is (3aR,8aR)-5-(cyclopentanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for (3aR,8aR)-5-(cyclopentanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid is Cn1cc(CN2C[C@@H]3CN(C(=O)C4CCCC4)CCC[C@]3(C(=O)NCC3CC3)C2)cn1.O=C(O)C(F)(F)F.

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

The InChIKey is GQDASNBYZKBIGX-WKDBURHASA-N. The full InChI is InChI=1S/C24H37N5O2.C2HF3O2/c1-27-13-19(12-26-27)14-28-15-21-16-29(22(30)20-5-2-3-6-20)10-4-9-24(21,17-28)23(31)25-11-18-7-8-18;3-2(4,5)1(6)7/h12-13,18,20-21H,2-11,14-17H2,1H3,(H,25,31);(H,6,7)/t21-,24+;/m1./s1.

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

(3aR,8aR)-5-(cyclopentanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 541.62 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,8aR)-5-(cyclopentanecarbonyl)-N-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155852396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).