5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

C21H13F3N6O2 — CID 53476404

IUPAC5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESFC(F)(F)c1cccc(Nc2nnc(-c3ccc(Oc4ncnc5[nH]ccc45)cc3)o2)c1
InChIInChI=1S/C21H13F3N6O2/c22-21(23,24)13-2-1-3-14(10-13)28-20-30-29-18(32-20)12-4-6-15(7-5-12)31-19-16-8-9-25-17(16)26-11-27-19/h1-11H,(H,28,30)(H,25,26,27)
InChIKeyBNFAMETYAXHKMF-UHFFFAOYSA-N
MW438.37 g/mol
LogP5.56
Rot. Bonds5

About 5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine

5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (PubChem CID 53476404) has the molecular formula C21H13F3N6O2 and a molecular weight of 438.37 g/mol. Its IUPAC name is 5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.

Molecular Properties

Compound Name5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
PubChem CID53476404
Molecular FormulaC21H13F3N6O2
Molecular Weight438.37 g/mol
Exact Mass438.11
IUPAC Name5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
SMILESFC(F)(F)c1cccc(Nc2nnc(-c3ccc(Oc4ncnc5[nH]ccc45)cc3)o2)c1
InChIInChI=1S/C21H13F3N6O2/c22-21(23,24)13-2-1-3-14(10-13)28-20-30-29-18(32-20)12-4-6-15(7-5-12)31-19-16-8-9-25-17(16)26-11-27-19/h1-11H,(H,28,30)(H,25,26,27)
InChIKeyBNFAMETYAXHKMF-UHFFFAOYSA-N
XLogP5.56
TPSA101.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.37
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The IUPAC name of 5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine (CID 53476404) is 5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine.
What is the SMILES notation for 5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The canonical SMILES for 5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is FC(F)(F)c1cccc(Nc2nnc(-c3ccc(Oc4ncnc5[nH]ccc45)cc3)o2)c1.
What is the InChIKey of 5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
The InChIKey is BNFAMETYAXHKMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N6O2/c22-21(23,24)13-2-1-3-14(10-13)28-20-30-29-18(32-20)12-4-6-15(7-5-12)31-19-16-8-9-25-17(16)26-11-27-19/h1-11H,(H,28,30)(H,25,26,27).
What are the key properties of 5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine?
5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine has a molecular weight of 438.37 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yloxy)phenyl]-N-[3-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine is sourced from PubChem (CID 53476404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).