[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

C22H17F5N4O2 — CID 118882364

IUPAC[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncco1)N1C2CCC1C(Nc1ncc(C(F)(F)F)cc1F)C2
InChIInChI=1S/C22H17F5N4O2/c23-14-3-1-2-13(18(14)20-28-6-7-33-20)21(32)31-12-4-5-17(31)16(9-12)30-19-15(24)8-11(10-29-19)22(25,26)27/h1-3,6-8,10,12,16-17H,4-5,9H2,(H,29,30)
InChIKeyAIFFVUBPSLZDLR-UHFFFAOYSA-N
MW464.39 g/mol
LogP4.89
Rot. Bonds4

About [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone

[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (PubChem CID 118882364) has the molecular formula C22H17F5N4O2 and a molecular weight of 464.39 g/mol. Its IUPAC name is [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.

Molecular Properties

Compound Name[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
PubChem CID118882364
Molecular FormulaC22H17F5N4O2
Molecular Weight464.39 g/mol
Exact Mass464.13
IUPAC Name[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
SMILESO=C(c1cccc(F)c1-c1ncco1)N1C2CCC1C(Nc1ncc(C(F)(F)F)cc1F)C2
InChIInChI=1S/C22H17F5N4O2/c23-14-3-1-2-13(18(14)20-28-6-7-33-20)21(32)31-12-4-5-17(31)16(9-12)30-19-15(24)8-11(10-29-19)22(25,26)27/h1-3,6-8,10,12,16-17H,4-5,9H2,(H,29,30)
InChIKeyAIFFVUBPSLZDLR-UHFFFAOYSA-N
XLogP4.89
TPSA71.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.39
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The IUPAC name of [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone (CID 118882364) is [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone.
What is the SMILES notation for [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The canonical SMILES for [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is O=C(c1cccc(F)c1-c1ncco1)N1C2CCC1C(Nc1ncc(C(F)(F)F)cc1F)C2.
What is the InChIKey of [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
The InChIKey is AIFFVUBPSLZDLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F5N4O2/c23-14-3-1-2-13(18(14)20-28-6-7-33-20)21(32)31-12-4-5-17(31)16(9-12)30-19-15(24)8-11(10-29-19)22(25,26)27/h1-3,6-8,10,12,16-17H,4-5,9H2,(H,29,30).
What are the key properties of [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone?
[3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone has a molecular weight of 464.39 g/mol, XLogP of 4.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(1,3-oxazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]amino]-7-azabicyclo[2.2.1]heptan-7-yl]methanone is sourced from PubChem (CID 118882364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).