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

C25H32F6N6O5 — CID 155852690

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

(3aS,8aR)-N,N-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155852690) has the molecular formula C25H32F6N6O5 and a molecular weight of 610.56 g/mol. Its IUPAC name is (3aS,8aR)-N,N-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (3aS,8aR)-N,N-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155852690
• Molecular Formula: C25H32F6N6O5
• Molecular Weight: 610.56 g/mol
• Exact Mass: 610.23
• IUPAC Name: (3aS,8aR)-N,N-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: CN(C)C(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(c1ccccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C21H30N6O.2C2HF3O2/c1-24(2)20(28)21-8-6-10-26(13-17-11-23-25(3)12-17)14-18(21)15-27(16-21)19-7-4-5-9-22-19;2*3-2(4,5)1(6)7/h4-5,7,9,11-12,18H,6,8,10,13-16H2,1-3H3;2*(H,6,7)/t18-,21-;;/m0../s1
• InChIKey: WMKSONFZRXZPTP-AEOSXFHFSA-N
• XLogP: 2.89
• TPSA: 132.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	610.56
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of (3aS,8aR)-N,N-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155852690) is (3aS,8aR)-N,N-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for (3aS,8aR)-N,N-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)[C@]12CCCN(Cc3cnn(C)c3)C[C@H]1CN(c1ccccn1)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is WMKSONFZRXZPTP-AEOSXFHFSA-N. The full InChI is InChI=1S/C21H30N6O.2C2HF3O2/c1-24(2)20(28)21-8-6-10-26(13-17-11-23-25(3)12-17)14-18(21)15-27(16-21)19-7-4-5-9-22-19;2*3-2(4,5)1(6)7/h4-5,7,9,11-12,18H,6,8,10,13-16H2,1-3H3;2*(H,6,7)/t18-,21-;;/m0../s1.

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

(3aS,8aR)-N,N-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 610.56 g/mol, XLogP of 2.89, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3aS,8aR)-N,N-dimethyl-5-[(1-methylpyrazol-4-yl)methyl]-2-pyridin-2-yl-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepine-8a-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155852690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).