[(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

C26H37F6N5O6 — CID 155847139

About [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)

[(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155847139) has the molecular formula C26H37F6N5O6 and a molecular weight of 629.60 g/mol. Its IUPAC name is [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155847139
• Molecular Formula: C26H37F6N5O6
• Molecular Weight: 629.60 g/mol
• Exact Mass: 629.26
• IUPAC Name: [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(CN2C[C@@H]3CN(CC4CC4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H35N5O2.2C2HF3O2/c1-24-12-19(11-23-24)14-26-16-20-15-25(13-18-3-4-18)6-2-5-22(20,17-26)21(28)27-7-9-29-10-8-27;2*3-2(4,5)1(6)7/h11-12,18,20H,2-10,13-17H2,1H3;2*(H,6,7)/t20-,22-;;/m0../s1
• InChIKey: PAYJIELBHASSGB-HWELVIDPSA-N
• XLogP: 2.47
• TPSA: 128.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	629.60
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) (CID 155847139) is [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is Cn1cc(CN2C[C@@H]3CN(CC4CC4)CCC[C@]3(C(=O)N3CCOCC3)C2)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is PAYJIELBHASSGB-HWELVIDPSA-N. The full InChI is InChI=1S/C22H35N5O2.2C2HF3O2/c1-24-12-19(11-23-24)14-26-16-20-15-25(13-18-3-4-18)6-2-5-22(20,17-26)21(28)27-7-9-29-10-8-27;2*3-2(4,5)1(6)7/h11-12,18,20H,2-10,13-17H2,1H3;2*(H,6,7)/t20-,22-;;/m0../s1.

What are the key properties of [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)?

[(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 629.60 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aS,8aR)-5-(cyclopropylmethyl)-2-[(1-methylpyrazol-4-yl)methyl]-3,3a,4,6,7,8-hexahydro-1H-pyrrolo[3,4-c]azepin-8a-yl]-morpholin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155847139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).