3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

C21H19ClF2N4O2 — CID 67976425

IUPAC3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F
InChIInChI=1S/C21H19ClF2N4O2/c22-11-5-12-13(8-26-19(12)25-7-11)18-14(23)6-15(24)20(28-18)27-17-10-3-1-9(2-4-10)16(17)21(29)30/h5-10,16-17H,1-4H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyFPKSXSPLNCRYOE-UHFFFAOYSA-N
MW432.86 g/mol
LogP4.86
Rot. Bonds4

About 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 67976425) has the molecular formula C21H19ClF2N4O2 and a molecular weight of 432.86 g/mol. Its IUPAC name is 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID67976425
Molecular FormulaC21H19ClF2N4O2
Molecular Weight432.86 g/mol
Exact Mass432.12
IUPAC Name3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F
InChIInChI=1S/C21H19ClF2N4O2/c22-11-5-12-13(8-26-19(12)25-7-11)18-14(23)6-15(24)20(28-18)27-17-10-3-1-9(2-4-10)16(17)21(29)30/h5-10,16-17H,1-4H2,(H,25,26)(H,27,28)(H,29,30)
InChIKeyFPKSXSPLNCRYOE-UHFFFAOYSA-N
XLogP4.86
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.86
LogP ≤ 54.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]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-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid (CID 67976425) is 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Nc1nc(-c2c[nH]c3ncc(Cl)cc23)c(F)cc1F.
What is the InChIKey of 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is FPKSXSPLNCRYOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O2/c22-11-5-12-13(8-26-19(12)25-7-11)18-14(23)6-15(24)20(28-18)27-17-10-3-1-9(2-4-10)16(17)21(29)30/h5-10,16-17H,1-4H2,(H,25,26)(H,27,28)(H,29,30).
What are the key properties of 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 432.86 g/mol, XLogP of 4.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-3,5-difluoro-2-pyridinyl]amino]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 67976425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).