(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

C16H18BrF3N4O2 — CID 142420531

IUPAC(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CNC(=O)CC(F)(F)F)C[C@H]2N1
InChIInChI=1S/C16H18BrF3N4O2/c1-8-2-3-11(17)23-13(8)24-14(26)9-4-15(5-10(15)22-9)7-21-12(25)6-16(18,19)20/h2-3,9-10,22H,4-7H2,1H3,(H,21,25)(H,23,24,26)/t9-,10+,15-/m0/s1
InChIKeyMABRSSBEJISYNR-WMFXKJRFSA-N
MW435.24 g/mol
LogP2.28
Rot. Bonds5

About (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide

(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (PubChem CID 142420531) has the molecular formula C16H18BrF3N4O2 and a molecular weight of 435.24 g/mol. Its IUPAC name is (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.

Molecular Properties

Compound Name(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
PubChem CID142420531
Molecular FormulaC16H18BrF3N4O2
Molecular Weight435.24 g/mol
Exact Mass434.06
IUPAC Name(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide
SMILESCc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CNC(=O)CC(F)(F)F)C[C@H]2N1
InChIInChI=1S/C16H18BrF3N4O2/c1-8-2-3-11(17)23-13(8)24-14(26)9-4-15(5-10(15)22-9)7-21-12(25)6-16(18,19)20/h2-3,9-10,22H,4-7H2,1H3,(H,21,25)(H,23,24,26)/t9-,10+,15-/m0/s1
InChIKeyMABRSSBEJISYNR-WMFXKJRFSA-N
XLogP2.28
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.24
LogP ≤ 52.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The IUPAC name of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide (CID 142420531) is (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide.
What is the SMILES notation for (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The canonical SMILES for (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is Cc1ccc(Br)nc1NC(=O)[C@@H]1C[C@@]2(CNC(=O)CC(F)(F)F)C[C@H]2N1.
What is the InChIKey of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
The InChIKey is MABRSSBEJISYNR-WMFXKJRFSA-N. The full InChI is InChI=1S/C16H18BrF3N4O2/c1-8-2-3-11(17)23-13(8)24-14(26)9-4-15(5-10(15)22-9)7-21-12(25)6-16(18,19)20/h2-3,9-10,22H,4-7H2,1H3,(H,21,25)(H,23,24,26)/t9-,10+,15-/m0/s1.
What are the key properties of (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide?
(1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide has a molecular weight of 435.24 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,5R)-N-(6-bromo-3-methyl-2-pyridinyl)-5-[(3,3,3-trifluoropropanoylamino)methyl]-2-azabicyclo[3.1.0]hexane-3-carboxamide is sourced from PubChem (CID 142420531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).