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

C19H17BrFN7O — CID 90412060

IUPAC[(1S,2R,4R)-2-[(5-bromopyrazin-2-yl)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](Nc1cnc(Br)cn1)C2
InChIInChI=1S/C19H17BrFN7O/c20-16-9-23-17(10-22-16)26-14-8-11-4-5-15(14)27(11)19(29)12-2-1-3-13(21)18(12)28-24-6-7-25-28/h1-3,6-7,9-11,14-15H,4-5,8H2,(H,23,26)/t11-,14-,15+/m1/s1
InChIKeyNOSINDIYWRZKOO-DFBGVHRSSA-N
MW458.30 g/mol
LogP2.82
Rot. Bonds4

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

[(1S,2R,4R)-2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (PubChem CID 90412060) has the molecular formula C19H17BrFN7O and a molecular weight of 458.30 g/mol. Its IUPAC name is [(1S,2R,4R)-2-[(5-bromopyrazin-2-yl)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-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone
PubChem CID90412060
Molecular FormulaC19H17BrFN7O
Molecular Weight458.30 g/mol
Exact Mass457.07
IUPAC Name[(1S,2R,4R)-2-[(5-bromopyrazin-2-yl)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](Nc1cnc(Br)cn1)C2
InChIInChI=1S/C19H17BrFN7O/c20-16-9-23-17(10-22-16)26-14-8-11-4-5-15(14)27(11)19(29)12-2-1-3-13(21)18(12)28-24-6-7-25-28/h1-3,6-7,9-11,14-15H,4-5,8H2,(H,23,26)/t11-,14-,15+/m1/s1
InChIKeyNOSINDIYWRZKOO-DFBGVHRSSA-N
XLogP2.82
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.30
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,4R)-2-[(5-bromopyrazin-2-yl)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-bromopyrazin-2-yl)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-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone (CID 90412060) is [(1S,2R,4R)-2-[(5-bromopyrazin-2-yl)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-bromopyrazin-2-yl)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-bromopyrazin-2-yl)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](Nc1cnc(Br)cn1)C2.
What is the InChIKey of [(1S,2R,4R)-2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
The InChIKey is NOSINDIYWRZKOO-DFBGVHRSSA-N. The full InChI is InChI=1S/C19H17BrFN7O/c20-16-9-23-17(10-22-16)26-14-8-11-4-5-15(14)27(11)19(29)12-2-1-3-13(21)18(12)28-24-6-7-25-28/h1-3,6-7,9-11,14-15H,4-5,8H2,(H,23,26)/t11-,14-,15+/m1/s1.
What are the key properties of [(1S,2R,4R)-2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone?
[(1S,2R,4R)-2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone has a molecular weight of 458.30 g/mol, XLogP of 2.82, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4R)-2-[(5-bromopyrazin-2-yl)amino]-7-azabicyclo[2.2.1]heptan-7-yl]-[3-fluoro-2-(triazol-2-yl)phenyl]methanone is sourced from PubChem (CID 90412060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).