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

C25H22FN5O — CID 90448978

IUPAC4-[3-(dipyridin-2-ylmethyl)-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(c1)c(C(c1ccccn1)c1ccccn1)cn2C(C)F
InChIInChI=1S/C25H22FN5O/c1-15-23(16(2)32-30-15)18-12-19-20(14-31(17(3)26)25(19)29-13-18)24(21-8-4-6-10-27-21)22-9-5-7-11-28-22/h4-14,17,24H,1-3H3
InChIKeyNQKFRWMCCXGURI-UHFFFAOYSA-N
MW427.48 g/mol
LogP5.77
Rot. Bonds5

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

4-[3-(dipyridin-2-ylmethyl)-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 90448978) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is 4-[3-(dipyridin-2-ylmethyl)-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-(dipyridin-2-ylmethyl)-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID90448978
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name4-[3-(dipyridin-2-ylmethyl)-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(c1)c(C(c1ccccn1)c1ccccn1)cn2C(C)F
InChIInChI=1S/C25H22FN5O/c1-15-23(16(2)32-30-15)18-12-19-20(14-31(17(3)26)25(19)29-13-18)24(21-8-4-6-10-27-21)22-9-5-7-11-28-22/h4-14,17,24H,1-3H3
InChIKeyNQKFRWMCCXGURI-UHFFFAOYSA-N
XLogP5.77
TPSA69.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.48
LogP ≤ 55.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dipyridin-2-ylmethyl)-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-(dipyridin-2-ylmethyl)-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole (CID 90448978) is 4-[3-(dipyridin-2-ylmethyl)-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-(dipyridin-2-ylmethyl)-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-(dipyridin-2-ylmethyl)-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(c1)c(C(c1ccccn1)c1ccccn1)cn2C(C)F.
What is the InChIKey of 4-[3-(dipyridin-2-ylmethyl)-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is NQKFRWMCCXGURI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-15-23(16(2)32-30-15)18-12-19-20(14-31(17(3)26)25(19)29-13-18)24(21-8-4-6-10-27-21)22-9-5-7-11-28-22/h4-14,17,24H,1-3H3.
What are the key properties of 4-[3-(dipyridin-2-ylmethyl)-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-(dipyridin-2-ylmethyl)-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 427.48 g/mol, XLogP of 5.77, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dipyridin-2-ylmethyl)-1-(1-fluoroethyl)pyrrolo[2,3-b]pyridin-5-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 90448978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).