4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one

C24H27F3N4O — CID 75243797

IUPAC4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one
SMILESNC(N)c1ccc(C2C3C(=O)N(Cc4ccc(F)cc4)C(C(F)F)C3C3CCCN32)cc1
InChIInChI=1S/C24H27F3N4O/c25-16-9-3-13(4-10-16)12-31-21(22(26)27)18-17-2-1-11-30(17)20(19(18)24(31)32)14-5-7-15(8-6-14)23(28)29/h3-10,17-23H,1-2,11-12,28-29H2
InChIKeyVPNYXOTTXAXSIH-UHFFFAOYSA-N
MW444.50 g/mol
LogP3.17
Rot. Bonds5

About 4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one

4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one (PubChem CID 75243797) has the molecular formula C24H27F3N4O and a molecular weight of 444.50 g/mol. Its IUPAC name is 4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one.

Molecular Properties

Compound Name4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one
PubChem CID75243797
Molecular FormulaC24H27F3N4O
Molecular Weight444.50 g/mol
Exact Mass444.21
IUPAC Name4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one
SMILESNC(N)c1ccc(C2C3C(=O)N(Cc4ccc(F)cc4)C(C(F)F)C3C3CCCN32)cc1
InChIInChI=1S/C24H27F3N4O/c25-16-9-3-13(4-10-16)12-31-21(22(26)27)18-17-2-1-11-30(17)20(19(18)24(31)32)14-5-7-15(8-6-14)23(28)29/h3-10,17-23H,1-2,11-12,28-29H2
InChIKeyVPNYXOTTXAXSIH-UHFFFAOYSA-N
XLogP3.17
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one?
The IUPAC name of 4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one (CID 75243797) is 4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one.
What is the SMILES notation for 4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one?
The canonical SMILES for 4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one is NC(N)c1ccc(C2C3C(=O)N(Cc4ccc(F)cc4)C(C(F)F)C3C3CCCN32)cc1.
What is the InChIKey of 4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one?
The InChIKey is VPNYXOTTXAXSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N4O/c25-16-9-3-13(4-10-16)12-31-21(22(26)27)18-17-2-1-11-30(17)20(19(18)24(31)32)14-5-7-15(8-6-14)23(28)29/h3-10,17-23H,1-2,11-12,28-29H2.
What are the key properties of 4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one?
4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one has a molecular weight of 444.50 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one is sourced from PubChem (CID 75243797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).