(1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol

C20H21F6N3O — CID 166702632

IUPAC(1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol
SMILESNc1ncc(/C2=C/N(C34CC(C3)C4)/C([C@@H](O)C(F)(F)F)=C\CCC2)cc1C(F)(F)F
InChIInChI=1S/C20H21F6N3O/c21-19(22,23)14-5-13(9-28-17(14)27)12-3-1-2-4-15(16(30)20(24,25)26)29(10-12)18-6-11(7-18)8-18/h4-5,9-11,16,30H,1-3,6-8H2,(H2,27,28)/b12-10+,15-4-/t11?,16-,18?/m1/s1
InChIKeyPVPNFNAEECUJGI-PNDQHMTNSA-N
MW433.40 g/mol
LogP4.87
Rot. Bonds3

About (1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol

(1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol (PubChem CID 166702632) has the molecular formula C20H21F6N3O and a molecular weight of 433.40 g/mol. Its IUPAC name is (1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol.

Molecular Properties

Compound Name(1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol
PubChem CID166702632
Molecular FormulaC20H21F6N3O
Molecular Weight433.40 g/mol
Exact Mass433.16
IUPAC Name(1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol
SMILESNc1ncc(/C2=C/N(C34CC(C3)C4)/C([C@@H](O)C(F)(F)F)=C\CCC2)cc1C(F)(F)F
InChIInChI=1S/C20H21F6N3O/c21-19(22,23)14-5-13(9-28-17(14)27)12-3-1-2-4-15(16(30)20(24,25)26)29(10-12)18-6-11(7-18)8-18/h4-5,9-11,16,30H,1-3,6-8H2,(H2,27,28)/b12-10+,15-4-/t11?,16-,18?/m1/s1
InChIKeyPVPNFNAEECUJGI-PNDQHMTNSA-N
XLogP4.87
TPSA62.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.40
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol?
The IUPAC name of (1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol (CID 166702632) is (1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol.
What is the SMILES notation for (1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol?
The canonical SMILES for (1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol is Nc1ncc(/C2=C/N(C34CC(C3)C4)/C([C@@H](O)C(F)(F)F)=C\CCC2)cc1C(F)(F)F.
What is the InChIKey of (1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol?
The InChIKey is PVPNFNAEECUJGI-PNDQHMTNSA-N. The full InChI is InChI=1S/C20H21F6N3O/c21-19(22,23)14-5-13(9-28-17(14)27)12-3-1-2-4-15(16(30)20(24,25)26)29(10-12)18-6-11(7-18)8-18/h4-5,9-11,16,30H,1-3,6-8H2,(H2,27,28)/b12-10+,15-4-/t11?,16-,18?/m1/s1.
What are the key properties of (1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol?
(1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol has a molecular weight of 433.40 g/mol, XLogP of 4.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2Z,7E)-7-[6-amino-5-(trifluoromethyl)-3-pyridinyl]-1-(1-bicyclo[1.1.1]pentanyl)-5,6-dihydro-4H-azocin-2-yl]-2,2,2-trifluoroethanol is sourced from PubChem (CID 166702632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).