4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

C22H20FN7O — CID 130278051

IUPAC4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C(C)F)c3)cn(Cc3ncccn3)c2c1
InChIInChI=1S/C22H20FN7O/c1-13-21(14(2)31-28-13)16-7-19-22(26-8-16)18(17-9-27-30(10-17)15(3)23)11-29(19)12-20-24-5-4-6-25-20/h4-11,15H,12H2,1-3H3
InChIKeyFDENNBHJYZLFBO-UHFFFAOYSA-N
MW417.45 g/mol
LogP4.50
Rot. Bonds5

About 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole

4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (PubChem CID 130278051) has the molecular formula C22H20FN7O and a molecular weight of 417.45 g/mol. Its IUPAC name is 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
PubChem CID130278051
Molecular FormulaC22H20FN7O
Molecular Weight417.45 g/mol
Exact Mass417.17
IUPAC Name4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1cnc2c(-c3cnn(C(C)F)c3)cn(Cc3ncccn3)c2c1
InChIInChI=1S/C22H20FN7O/c1-13-21(14(2)31-28-13)16-7-19-22(26-8-16)18(17-9-27-30(10-17)15(3)23)11-29(19)12-20-24-5-4-6-25-20/h4-11,15H,12H2,1-3H3
InChIKeyFDENNBHJYZLFBO-UHFFFAOYSA-N
XLogP4.50
TPSA87.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.45
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole (CID 130278051) is 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1cnc2c(-c3cnn(C(C)F)c3)cn(Cc3ncccn3)c2c1.
What is the InChIKey of 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is FDENNBHJYZLFBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN7O/c1-13-21(14(2)31-28-13)16-7-19-22(26-8-16)18(17-9-27-30(10-17)15(3)23)11-29(19)12-20-24-5-4-6-25-20/h4-11,15H,12H2,1-3H3.
What are the key properties of 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole?
4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 417.45 g/mol, XLogP of 4.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[1-(1-fluoroethyl)pyrazol-4-yl]-1-(pyrimidin-2-ylmethyl)pyrrolo[3,2-b]pyridin-6-yl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 130278051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).