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

C23H25F3N2O — CID 92585496

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

1-[(3S,3aS,7aR)-5-[(3,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one (PubChem CID 92585496) has the molecular formula C23H25F3N2O and a molecular weight of 402.46 g/mol. Its IUPAC name is 1-[(3S,3aS,7aR)-5-[(3,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(3S,3aS,7aR)-5-[(3,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one
• PubChem CID: 92585496
• Molecular Formula: C23H25F3N2O
• Molecular Weight: 402.46 g/mol
• Exact Mass: 402.19
• IUPAC Name: 1-[(3S,3aS,7aR)-5-[(3,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one
• SMILES: CCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccc(F)c(F)c3)CC[C@H]21
• InChI: InChI=1S/C23H25F3N2O/c1-2-23(29)28-14-18(16-4-6-17(24)7-5-16)19-13-27(10-9-22(19)28)12-15-3-8-20(25)21(26)11-15/h3-8,11,18-19,22H,2,9-10,12-14H2,1H3/t18-,19-,22-/m1/s1
• InChIKey: MIRIHABZWAXPGH-WOIUINJBSA-N
• XLogP: 4.33
• TPSA: 23.55 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.46
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

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

The IUPAC name of 1-[(3S,3aS,7aR)-5-[(3,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one (CID 92585496) is 1-[(3S,3aS,7aR)-5-[(3,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one.

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

The canonical SMILES for 1-[(3S,3aS,7aR)-5-[(3,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one is CCC(=O)N1C[C@H](c2ccc(F)cc2)[C@H]2CN(Cc3ccc(F)c(F)c3)CC[C@H]21.

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

The InChIKey is MIRIHABZWAXPGH-WOIUINJBSA-N. The full InChI is InChI=1S/C23H25F3N2O/c1-2-23(29)28-14-18(16-4-6-17(24)7-5-16)19-13-27(10-9-22(19)28)12-15-3-8-20(25)21(26)11-15/h3-8,11,18-19,22H,2,9-10,12-14H2,1H3/t18-,19-,22-/m1/s1.

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

1-[(3S,3aS,7aR)-5-[(3,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one has a molecular weight of 402.46 g/mol, XLogP of 4.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,3aS,7aR)-5-[(3,4-difluorophenyl)methyl]-3-(4-fluorophenyl)-3,3a,4,6,7,7a-hexahydro-2H-pyrrolo[3,2-c]pyridin-1-yl]propan-1-one is sourced from PubChem (CID 92585496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).