(1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid

C19H21BrF3N3O4 — CID 175706368

IUPAC(1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C=C)N[C@@H]1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20BrN3O2.C2HF3O2/c1-3-7-23-10-17-8-12(19-13(17)9-17)16(22)21-15-11(4-2)5-6-14(18)20-15;3-2(4,5)1(6)7/h3-6,12-13,19H,1-2,7-10H2,(H,20,21,22);(H,6,7)/t12-,13+,17-;/m0./s1
InChIKeyFUGLHBOORYTROO-LBZTUKFJSA-N
MW492.29 g/mol
LogP3.38
Rot. Bonds7

About (1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid

(1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 175706368) has the molecular formula C19H21BrF3N3O4 and a molecular weight of 492.29 g/mol. Its IUPAC name is (1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID175706368
Molecular FormulaC19H21BrF3N3O4
Molecular Weight492.29 g/mol
Exact Mass491.07
IUPAC Name(1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESC=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C=C)N[C@@H]1C2.O=C(O)C(F)(F)F
InChIInChI=1S/C17H20BrN3O2.C2HF3O2/c1-3-7-23-10-17-8-12(19-13(17)9-17)16(22)21-15-11(4-2)5-6-14(18)20-15;3-2(4,5)1(6)7/h3-6,12-13,19H,1-2,7-10H2,(H,20,21,22);(H,6,7)/t12-,13+,17-;/m0./s1
InChIKeyFUGLHBOORYTROO-LBZTUKFJSA-N
XLogP3.38
TPSA100.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.29
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 175706368) is (1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid is C=CCOC[C@@]12C[C@@H](C(=O)Nc3nc(Br)ccc3C=C)N[C@@H]1C2.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is FUGLHBOORYTROO-LBZTUKFJSA-N. The full InChI is InChI=1S/C17H20BrN3O2.C2HF3O2/c1-3-7-23-10-17-8-12(19-13(17)9-17)16(22)21-15-11(4-2)5-6-14(18)20-15;3-2(4,5)1(6)7/h3-6,12-13,19H,1-2,7-10H2,(H,20,21,22);(H,6,7)/t12-,13+,17-;/m0./s1.
What are the key properties of (1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid?
(1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 492.29 g/mol, XLogP of 3.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5S)-N-(6-bromo-3-ethenyl-2-pyridinyl)-5-(prop-2-enoxymethyl)-2-azabicyclo[3.1.0]hexane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175706368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).