[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

C21H26F4N2O4 — CID 155854753

About [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid

[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155854753) has the molecular formula C21H26F4N2O4 and a molecular weight of 446.44 g/mol. Its IUPAC name is [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155854753
• Molecular Formula: C21H26F4N2O4
• Molecular Weight: 446.44 g/mol
• Exact Mass: 446.18
• IUPAC Name: [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid
• SMILES: CO[C@H]1CCN(C(=O)c2ccccc2F)[C@@H]2CN(CC3CC3)C[C@H]12.O=C(O)C(F)(F)F
• InChI: InChI=1S/C19H25FN2O2.C2HF3O2/c1-24-18-8-9-22(19(23)14-4-2-3-5-16(14)20)17-12-21(11-15(17)18)10-13-6-7-13;3-2(4,5)1(6)7/h2-5,13,15,17-18H,6-12H2,1H3;(H,6,7)/t15-,17+,18-;/m0./s1
• InChIKey: HBTVMBXMGNZAQD-KLWZODLKSA-N
• XLogP: 3.03
• TPSA: 70.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.44
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid (CID 155854753) is [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is CO[C@H]1CCN(C(=O)c2ccccc2F)[C@@H]2CN(CC3CC3)C[C@H]12.O=C(O)C(F)(F)F.

What is the InChIKey of [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?

The InChIKey is HBTVMBXMGNZAQD-KLWZODLKSA-N. The full InChI is InChI=1S/C19H25FN2O2.C2HF3O2/c1-24-18-8-9-22(19(23)14-4-2-3-5-16(14)20)17-12-21(11-15(17)18)10-13-6-7-13;3-2(4,5)1(6)7/h2-5,13,15,17-18H,6-12H2,1H3;(H,6,7)/t15-,17+,18-;/m0./s1.

What are the key properties of [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid?

[(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 446.44 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S,4aS,7aS)-6-(cyclopropylmethyl)-4-methoxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-(2-fluorophenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155854753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).