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

C24H19FN4O — CID 86267503

IUPAC4-[2-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2[nH]c(-c3ccc(F)cc3)c(Cc3cccnc3)c2c1
InChIInChI=1S/C24H19FN4O/c1-14-22(15(2)30-29-14)18-11-21-20(10-16-4-3-9-26-12-16)23(28-24(21)27-13-18)17-5-7-19(25)8-6-17/h3-9,11-13H,10H2,1-2H3,(H,27,28)
InChIKeyLCSRURKITUKVOR-UHFFFAOYSA-N
MW398.44 g/mol
LogP5.63
Rot. Bonds4

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

4-[2-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 86267503) has the molecular formula C24H19FN4O and a molecular weight of 398.44 g/mol. Its IUPAC name is 4-[2-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[2-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID86267503
Molecular FormulaC24H19FN4O
Molecular Weight398.44 g/mol
Exact Mass398.15
IUPAC Name4-[2-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2[nH]c(-c3ccc(F)cc3)c(Cc3cccnc3)c2c1
InChIInChI=1S/C24H19FN4O/c1-14-22(15(2)30-29-14)18-11-21-20(10-16-4-3-9-26-12-16)23(28-24(21)27-13-18)17-5-7-19(25)8-6-17/h3-9,11-13H,10H2,1-2H3,(H,27,28)
InChIKeyLCSRURKITUKVOR-UHFFFAOYSA-N
XLogP5.63
TPSA67.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.44
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[2-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (CID 86267503) is 4-[2-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[2-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[2-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2[nH]c(-c3ccc(F)cc3)c(Cc3cccnc3)c2c1.
What is the InChIKey of 4-[2-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is LCSRURKITUKVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O/c1-14-22(15(2)30-29-14)18-11-21-20(10-16-4-3-9-26-12-16)23(28-24(21)27-13-18)17-5-7-19(25)8-6-17/h3-9,11-13H,10H2,1-2H3,(H,27,28).
What are the key properties of 4-[2-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[2-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 398.44 g/mol, XLogP of 5.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-fluorophenyl)-3-(pyridin-3-ylmethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 86267503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).