[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone

C27H28FN3O — CID 92560867

About [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone

[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone (PubChem CID 92560867) has the molecular formula C27H28FN3O and a molecular weight of 429.54 g/mol. Its IUPAC name is [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone.

Molecular Properties

• Compound Name: [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone
• PubChem CID: 92560867
• Molecular Formula: C27H28FN3O
• Molecular Weight: 429.54 g/mol
• Exact Mass: 429.22
• IUPAC Name: [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone
• SMILES: Cc1cccc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2)CN3C(=O)c2ccccn2)c1
• InChI: InChI=1S/C27H28FN3O/c1-19-5-4-6-20(15-19)16-30-14-12-26-24(17-30)23(21-8-10-22(28)11-9-21)18-31(26)27(32)25-7-2-3-13-29-25/h2-11,13,15,23-24,26H,12,14,16-18H2,1H3/t23-,24-,26-/m1/s1
• InChIKey: LJPRSBVJAWFWGZ-DGWZTRNLSA-N
• XLogP: 4.66
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.54
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone?

The IUPAC name of [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone (CID 92560867) is [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone.

What is the SMILES notation for [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone?

The canonical SMILES for [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone is Cc1cccc(CN2CC[C@@H]3[C@H](C2)[C@@H](c2ccc(F)cc2)CN3C(=O)c2ccccn2)c1.

What is the InChIKey of [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone?

The InChIKey is LJPRSBVJAWFWGZ-DGWZTRNLSA-N. The full InChI is InChI=1S/C27H28FN3O/c1-19-5-4-6-20(15-19)16-30-14-12-26-24(17-30)23(21-8-10-22(28)11-9-21)18-31(26)27(32)25-7-2-3-13-29-25/h2-11,13,15,23-24,26H,12,14,16-18H2,1H3/t23-,24-,26-/m1/s1.

What are the key properties of [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone?

[(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone has a molecular weight of 429.54 g/mol, XLogP of 4.66, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aS,7aR)-3-(4-fluorophenyl)-5-[(3-methylphenyl)methyl]-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-2-ylmethanone is sourced from PubChem (CID 92560867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).