3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C25H24F2N6O3 — CID 138746348

IUPAC3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1noc(C)c1-c1nc(-c2c[nH]c3ncc(F)cc23)nc(NC2C3CCC(CC3)C2C(=O)O)c1F
InChIInChI=1S/C25H24F2N6O3/c1-10-17(11(2)36-33-10)21-19(27)24(30-20-13-5-3-12(4-6-13)18(20)25(34)35)32-23(31-21)16-9-29-22-15(16)7-14(26)8-28-22/h7-9,12-13,18,20H,3-6H2,1-2H3,(H,28,29)(H,34,35)(H,30,31,32)
InChIKeyKCCWOASVDZPBQJ-UHFFFAOYSA-N
MW494.50 g/mol
LogP4.87
Rot. Bonds5

About 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 138746348) has the molecular formula C25H24F2N6O3 and a molecular weight of 494.50 g/mol. Its IUPAC name is 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID138746348
Molecular FormulaC25H24F2N6O3
Molecular Weight494.50 g/mol
Exact Mass494.19
IUPAC Name3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESCc1noc(C)c1-c1nc(-c2c[nH]c3ncc(F)cc23)nc(NC2C3CCC(CC3)C2C(=O)O)c1F
InChIInChI=1S/C25H24F2N6O3/c1-10-17(11(2)36-33-10)21-19(27)24(30-20-13-5-3-12(4-6-13)18(20)25(34)35)32-23(31-21)16-9-29-22-15(16)7-14(26)8-28-22/h7-9,12-13,18,20H,3-6H2,1-2H3,(H,28,29)(H,34,35)(H,30,31,32)
InChIKeyKCCWOASVDZPBQJ-UHFFFAOYSA-N
XLogP4.87
TPSA129.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.50
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 138746348) is 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is Cc1noc(C)c1-c1nc(-c2c[nH]c3ncc(F)cc23)nc(NC2C3CCC(CC3)C2C(=O)O)c1F.
What is the InChIKey of 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is KCCWOASVDZPBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F2N6O3/c1-10-17(11(2)36-33-10)21-19(27)24(30-20-13-5-3-12(4-6-13)18(20)25(34)35)32-23(31-21)16-9-29-22-15(16)7-14(26)8-28-22/h7-9,12-13,18,20H,3-6H2,1-2H3,(H,28,29)(H,34,35)(H,30,31,32).
What are the key properties of 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 494.50 g/mol, XLogP of 4.87, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 138746348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).