9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane

C24H24F2N6O3 — CID 53233404

IUPAC9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane
SMILESCC(C)c1noc(N2CC3COCC(C2)C3Oc2ncnc3c2ccn3-c2ccc(F)cc2F)n1
InChIInChI=1S/C24H24F2N6O3/c1-13(2)21-29-24(35-30-21)31-8-14-10-33-11-15(9-31)20(14)34-23-17-5-6-32(22(17)27-12-28-23)19-4-3-16(25)7-18(19)26/h3-7,12-15,20H,8-11H2,1-2H3
InChIKeyQIGMQWMTYNNQSG-UHFFFAOYSA-N
MW482.49 g/mol
LogP3.74
Rot. Bonds5

About 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane

9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane (PubChem CID 53233404) has the molecular formula C24H24F2N6O3 and a molecular weight of 482.49 g/mol. Its IUPAC name is 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane
PubChem CID53233404
Molecular FormulaC24H24F2N6O3
Molecular Weight482.49 g/mol
Exact Mass482.19
IUPAC Name9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane
SMILESCC(C)c1noc(N2CC3COCC(C2)C3Oc2ncnc3c2ccn3-c2ccc(F)cc2F)n1
InChIInChI=1S/C24H24F2N6O3/c1-13(2)21-29-24(35-30-21)31-8-14-10-33-11-15(9-31)20(14)34-23-17-5-6-32(22(17)27-12-28-23)19-4-3-16(25)7-18(19)26/h3-7,12-15,20H,8-11H2,1-2H3
InChIKeyQIGMQWMTYNNQSG-UHFFFAOYSA-N
XLogP3.74
TPSA91.33 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.49
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane?
The IUPAC name of 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane (CID 53233404) is 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane?
The canonical SMILES for 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane is CC(C)c1noc(N2CC3COCC(C2)C3Oc2ncnc3c2ccn3-c2ccc(F)cc2F)n1.
What is the InChIKey of 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane?
The InChIKey is QIGMQWMTYNNQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N6O3/c1-13(2)21-29-24(35-30-21)31-8-14-10-33-11-15(9-31)20(14)34-23-17-5-6-32(22(17)27-12-28-23)19-4-3-16(25)7-18(19)26/h3-7,12-15,20H,8-11H2,1-2H3.
What are the key properties of 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane?
9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane has a molecular weight of 482.49 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[7-(2,4-difluorophenyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-7-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-3-oxa-7-azabicyclo[3.3.1]nonane is sourced from PubChem (CID 53233404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).