[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone

C24H17FN4O2 — CID 86267504

IUPAC[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone
SMILESCc1noc(C)c1-c1cnc2[nH]c(-c3ccc(F)cc3)c(C(=O)c3cccnc3)c2c1
InChIInChI=1S/C24H17FN4O2/c1-13-20(14(2)31-29-13)17-10-19-21(23(30)16-4-3-9-26-11-16)22(28-24(19)27-12-17)15-5-7-18(25)8-6-15/h3-12H,1-2H3,(H,27,28)
InChIKeyCKKKACOCEFTUNF-UHFFFAOYSA-N
MW412.42 g/mol
LogP5.27
Rot. Bonds4

About [5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone

[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone (PubChem CID 86267504) has the molecular formula C24H17FN4O2 and a molecular weight of 412.42 g/mol. Its IUPAC name is [5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone
PubChem CID86267504
Molecular FormulaC24H17FN4O2
Molecular Weight412.42 g/mol
Exact Mass412.13
IUPAC Name[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone
SMILESCc1noc(C)c1-c1cnc2[nH]c(-c3ccc(F)cc3)c(C(=O)c3cccnc3)c2c1
InChIInChI=1S/C24H17FN4O2/c1-13-20(14(2)31-29-13)17-10-19-21(23(30)16-4-3-9-26-11-16)22(28-24(19)27-12-17)15-5-7-18(25)8-6-15/h3-12H,1-2H3,(H,27,28)
InChIKeyCKKKACOCEFTUNF-UHFFFAOYSA-N
XLogP5.27
TPSA84.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.42
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone?
The IUPAC name of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone (CID 86267504) is [5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone is Cc1noc(C)c1-c1cnc2[nH]c(-c3ccc(F)cc3)c(C(=O)c3cccnc3)c2c1.
What is the InChIKey of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone?
The InChIKey is CKKKACOCEFTUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17FN4O2/c1-13-20(14(2)31-29-13)17-10-19-21(23(30)16-4-3-9-26-11-16)22(28-24(19)27-12-17)15-5-7-18(25)8-6-15/h3-12H,1-2H3,(H,27,28).
What are the key properties of [5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone?
[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone has a molecular weight of 412.42 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 86267504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).