1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea

C21H20FN5O3 — CID 135271569

IUPAC1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)no1
InChIInChI=1S/C21H20FN5O3/c1-21(2,3)17-11-18(27-30-17)26-20(28)25-12-4-5-16(14(22)10-12)29-15-7-9-24-19-13(15)6-8-23-19/h4-11H,1-3H3,(H,23,24)(H2,25,26,27,28)
InChIKeyOZLYWCFQUPJGPJ-UHFFFAOYSA-N
MW409.42 g/mol
LogP5.42
Rot. Bonds4

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea (PubChem CID 135271569) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea.

Molecular Properties

Compound Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea
PubChem CID135271569
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea
SMILESCC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)no1
InChIInChI=1S/C21H20FN5O3/c1-21(2,3)17-11-18(27-30-17)26-20(28)25-12-4-5-16(14(22)10-12)29-15-7-9-24-19-13(15)6-8-23-19/h4-11H,1-3H3,(H,23,24)(H2,25,26,27,28)
InChIKeyOZLYWCFQUPJGPJ-UHFFFAOYSA-N
XLogP5.42
TPSA105.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.42
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea?
The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea (CID 135271569) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea.
What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea?
The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc4[nH]ccc34)c(F)c2)no1.
What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea?
The InChIKey is OZLYWCFQUPJGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-21(2,3)17-11-18(27-30-17)26-20(28)25-12-4-5-16(14(22)10-12)29-15-7-9-24-19-13(15)6-8-23-19/h4-11H,1-3H3,(H,23,24)(H2,25,26,27,28).
What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea?
1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea has a molecular weight of 409.42 g/mol, XLogP of 5.42, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]urea is sourced from PubChem (CID 135271569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).