(2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

C22H24F3N3O — CID 110137451

IUPAC(2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESO=C1CCCC[C@H]2[C@@H](C[C@@H](c3cccc(C(F)(F)F)c3)N2Cc2cccnc2)N1
InChIInChI=1S/C22H24F3N3O/c23-22(24,25)17-7-3-6-16(11-17)20-12-18-19(8-1-2-9-21(29)27-18)28(20)14-15-5-4-10-26-13-15/h3-7,10-11,13,18-20H,1-2,8-9,12,14H2,(H,27,29)/t18-,19+,20+/m1/s1
InChIKeyFMRKZEFZTSSBNP-AABGKKOBSA-N
MW403.45 g/mol
LogP4.47
Rot. Bonds3

About (2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one

(2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (PubChem CID 110137451) has the molecular formula C22H24F3N3O and a molecular weight of 403.45 g/mol. Its IUPAC name is (2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.

Molecular Properties

Compound Name(2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
PubChem CID110137451
Molecular FormulaC22H24F3N3O
Molecular Weight403.45 g/mol
Exact Mass403.19
IUPAC Name(2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one
SMILESO=C1CCCC[C@H]2[C@@H](C[C@@H](c3cccc(C(F)(F)F)c3)N2Cc2cccnc2)N1
InChIInChI=1S/C22H24F3N3O/c23-22(24,25)17-7-3-6-16(11-17)20-12-18-19(8-1-2-9-21(29)27-18)28(20)14-15-5-4-10-26-13-15/h3-7,10-11,13,18-20H,1-2,8-9,12,14H2,(H,27,29)/t18-,19+,20+/m1/s1
InChIKeyFMRKZEFZTSSBNP-AABGKKOBSA-N
XLogP4.47
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The IUPAC name of (2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one (CID 110137451) is (2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one.
What is the SMILES notation for (2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The canonical SMILES for (2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is O=C1CCCC[C@H]2[C@@H](C[C@@H](c3cccc(C(F)(F)F)c3)N2Cc2cccnc2)N1.
What is the InChIKey of (2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
The InChIKey is FMRKZEFZTSSBNP-AABGKKOBSA-N. The full InChI is InChI=1S/C22H24F3N3O/c23-22(24,25)17-7-3-6-16(11-17)20-12-18-19(8-1-2-9-21(29)27-18)28(20)14-15-5-4-10-26-13-15/h3-7,10-11,13,18-20H,1-2,8-9,12,14H2,(H,27,29)/t18-,19+,20+/m1/s1.
What are the key properties of (2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one?
(2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one has a molecular weight of 403.45 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3aR,9aS)-1-(pyridin-3-ylmethyl)-2-[3-(trifluoromethyl)phenyl]-3,3a,4,6,7,8,9,9a-octahydro-2H-pyrrolo[3,2-b]azocin-5-one is sourced from PubChem (CID 110137451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).