[(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

C20H18BrFN6O — CID 90411932

IUPAC[(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1cccc(F)c1-n1nccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1ccc(Br)cn1)C2
InChIInChI=1S/C20H18BrFN6O/c21-12-4-7-18(23-11-12)26-16-10-13-5-6-17(16)27(13)20(29)14-2-1-3-15(22)19(14)28-24-8-9-25-28/h1-4,7-9,11,13,16-17H,5-6,10H2,(H,23,26)/t13-,16-,17+/m1/s1
InChIKeyPWEVGYNPKBZHLI-XYPHTWIQSA-N
MW457.31 g/mol
LogP3.42
Rot. Bonds4

About [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone

[(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 90411932) has the molecular formula C20H18BrFN6O and a molecular weight of 457.31 g/mol. Its IUPAC name is [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.

Molecular Properties

Compound Name[(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID90411932
Molecular FormulaC20H18BrFN6O
Molecular Weight457.31 g/mol
Exact Mass456.07
IUPAC Name[(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
SMILESO=C(c1cccc(F)c1-n1nccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1ccc(Br)cn1)C2
InChIInChI=1S/C20H18BrFN6O/c21-12-4-7-18(23-11-12)26-16-10-13-5-6-17(16)27(13)20(29)14-2-1-3-15(22)19(14)28-24-8-9-25-28/h1-4,7-9,11,13,16-17H,5-6,10H2,(H,23,26)/t13-,16-,17+/m1/s1
InChIKeyPWEVGYNPKBZHLI-XYPHTWIQSA-N
XLogP3.42
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.31
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The IUPAC name of [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 90411932) is [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone.
What is the SMILES notation for [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The canonical SMILES for [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is O=C(c1cccc(F)c1-n1nccn1)N1[C@@H]2CC[C@H]1[C@H](Nc1ccc(Br)cn1)C2.
What is the InChIKey of [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is PWEVGYNPKBZHLI-XYPHTWIQSA-N. The full InChI is InChI=1S/C20H18BrFN6O/c21-12-4-7-18(23-11-12)26-16-10-13-5-6-17(16)27(13)20(29)14-2-1-3-15(22)19(14)28-24-8-9-25-28/h1-4,7-9,11,13,16-17H,5-6,10H2,(H,23,26)/t13-,16-,17+/m1/s1.
What are the key properties of [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
[(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 457.31 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-2-[(5-bromo-2-pyridinyl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90411932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).