3-[[6-(1-ethylpyrazol-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

C25H25F2N7O2 — CID 138746379

IUPAC3-[[6-(1-ethylpyrazol-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
SMILESCCn1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)O)c2F)cn1
InChIInChI=1S/C25H25F2N7O2/c1-2-34-11-14(8-30-34)21-19(27)24(31-20-13-5-3-12(4-6-13)18(20)25(35)36)33-23(32-21)17-10-29-22-16(17)7-15(26)9-28-22/h7-13,18,20H,2-6H2,1H3,(H,28,29)(H,35,36)(H,31,32,33)
InChIKeyDXEBUSASSMGXDK-UHFFFAOYSA-N
MW493.52 g/mol
LogP4.48
Rot. Bonds6

About 3-[[6-(1-ethylpyrazol-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-(1-ethylpyrazol-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 138746379) has the molecular formula C25H25F2N7O2 and a molecular weight of 493.52 g/mol. Its IUPAC name is 3-[[6-(1-ethylpyrazol-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-(1-ethylpyrazol-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 CID138746379
Molecular FormulaC25H25F2N7O2
Molecular Weight493.52 g/mol
Exact Mass493.20
IUPAC Name3-[[6-(1-ethylpyrazol-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
SMILESCCn1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)O)c2F)cn1
InChIInChI=1S/C25H25F2N7O2/c1-2-34-11-14(8-30-34)21-19(27)24(31-20-13-5-3-12(4-6-13)18(20)25(35)36)33-23(32-21)17-10-29-22-16(17)7-15(26)9-28-22/h7-13,18,20H,2-6H2,1H3,(H,28,29)(H,35,36)(H,31,32,33)
InChIKeyDXEBUSASSMGXDK-UHFFFAOYSA-N
XLogP4.48
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.52
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 3-[[6-(1-ethylpyrazol-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-(1-ethylpyrazol-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-(1-ethylpyrazol-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 138746379) is 3-[[6-(1-ethylpyrazol-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-(1-ethylpyrazol-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-(1-ethylpyrazol-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 CCn1cc(-c2nc(-c3c[nH]c4ncc(F)cc34)nc(NC3C4CCC(CC4)C3C(=O)O)c2F)cn1.
What is the InChIKey of 3-[[6-(1-ethylpyrazol-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 DXEBUSASSMGXDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2N7O2/c1-2-34-11-14(8-30-34)21-19(27)24(31-20-13-5-3-12(4-6-13)18(20)25(35)36)33-23(32-21)17-10-29-22-16(17)7-15(26)9-28-22/h7-13,18,20H,2-6H2,1H3,(H,28,29)(H,35,36)(H,31,32,33).
What are the key properties of 3-[[6-(1-ethylpyrazol-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-(1-ethylpyrazol-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 493.52 g/mol, XLogP of 4.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(1-ethylpyrazol-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 138746379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).