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

C27H23FN6O2 — CID 129228725

IUPAC3-[[6-(4-cyanophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1
InChIInChI=1S/C27H23FN6O2/c28-18-9-19-20(13-31-25(19)30-12-18)26-32-21(15-3-1-14(11-29)2-4-15)10-22(34-26)33-24-17-7-5-16(6-8-17)23(24)27(35)36/h1-4,9-10,12-13,16-17,23-24H,5-8H2,(H,30,31)(H,35,36)(H,32,33,34)
InChIKeyCMIACRZMLQSSHE-UHFFFAOYSA-N
MW482.52 g/mol
LogP5.00
Rot. Bonds5

About 3-[[6-(4-cyanophenyl)-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-(4-cyanophenyl)-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 129228725) has the molecular formula C27H23FN6O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 3-[[6-(4-cyanophenyl)-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-(4-cyanophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID129228725
Molecular FormulaC27H23FN6O2
Molecular Weight482.52 g/mol
Exact Mass482.19
IUPAC Name3-[[6-(4-cyanophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESN#Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1
InChIInChI=1S/C27H23FN6O2/c28-18-9-19-20(13-31-25(19)30-12-18)26-32-21(15-3-1-14(11-29)2-4-15)10-22(34-26)33-24-17-7-5-16(6-8-17)23(24)27(35)36/h1-4,9-10,12-13,16-17,23-24H,5-8H2,(H,30,31)(H,35,36)(H,32,33,34)
InChIKeyCMIACRZMLQSSHE-UHFFFAOYSA-N
XLogP5.00
TPSA127.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.52
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[[6-(4-cyanophenyl)-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(4-cyanophenyl)-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-(4-cyanophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 129228725) is 3-[[6-(4-cyanophenyl)-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-(4-cyanophenyl)-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-(4-cyanophenyl)-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is N#Cc1ccc(-c2cc(NC3C4CCC(CC4)C3C(=O)O)nc(-c3c[nH]c4ncc(F)cc34)n2)cc1.
What is the InChIKey of 3-[[6-(4-cyanophenyl)-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 CMIACRZMLQSSHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O2/c28-18-9-19-20(13-31-25(19)30-12-18)26-32-21(15-3-1-14(11-29)2-4-15)10-22(34-26)33-24-17-7-5-16(6-8-17)23(24)27(35)36/h1-4,9-10,12-13,16-17,23-24H,5-8H2,(H,30,31)(H,35,36)(H,32,33,34).
What are the key properties of 3-[[6-(4-cyanophenyl)-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-(4-cyanophenyl)-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 482.52 g/mol, XLogP of 5.00, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(4-cyanophenyl)-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 129228725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).