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

C26H25ClFN3O — CID 71532162

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

[(3S,3aS,7aR)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone (PubChem CID 71532162) has the molecular formula C26H25ClFN3O and a molecular weight of 449.96 g/mol. Its IUPAC name is [(3S,3aS,7aR)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

• Compound Name: [(3S,3aS,7aR)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
• PubChem CID: 71532162
• Molecular Formula: C26H25ClFN3O
• Molecular Weight: 449.96 g/mol
• Exact Mass: 449.17
• IUPAC Name: [(3S,3aS,7aR)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone
• SMILES: O=C(c1ccncc1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccc(Cl)c3)CC[C@H]21
• InChI: InChI=1S/C26H25ClFN3O/c27-21-3-1-2-18(14-21)15-30-13-10-25-24(16-30)23(19-4-6-22(28)7-5-19)17-31(25)26(32)20-8-11-29-12-9-20/h1-9,11-12,14,23-25H,10,13,15-17H2/t23-,24-,25-/m1/s1
• InChIKey: DOPMTJFVNVNVAL-UBFVSLLYSA-N
• XLogP: 5.00
• TPSA: 36.44 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.96
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

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

The IUPAC name of [(3S,3aS,7aR)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone (CID 71532162) is [(3S,3aS,7aR)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone.

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

The canonical SMILES for [(3S,3aS,7aR)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3cccc(Cl)c3)CC[C@H]21.

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

The InChIKey is DOPMTJFVNVNVAL-UBFVSLLYSA-N. The full InChI is InChI=1S/C26H25ClFN3O/c27-21-3-1-2-18(14-21)15-30-13-10-25-24(16-30)23(19-4-6-22(28)7-5-19)17-31(25)26(32)20-8-11-29-12-9-20/h1-9,11-12,14,23-25H,10,13,15-17H2/t23-,24-,25-/m1/s1.

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

[(3S,3aS,7aR)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 449.96 g/mol, XLogP of 5.00, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aS,7aR)-5-[(3-chlorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 71532162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).