3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

C24H21ClFN5O3 — CID 161289117

IUPAC3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccco2)c1F
InChIInChI=1S/C24H21ClFN5O3/c25-17-10-28-23-20(30-17)14(9-27-23)22-29-15(19(26)21(31-22)16-2-1-7-34-16)8-13-11-3-5-12(6-4-11)18(13)24(32)33/h1-2,7,9-13,18H,3-6,8H2,(H,27,28)(H,32,33)
InChIKeyVGCPCFUXDMOVGV-UHFFFAOYSA-N
MW481.92 g/mol
LogP5.15
Rot. Bonds5

About 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid

3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 161289117) has the molecular formula C24H21ClFN5O3 and a molecular weight of 481.92 g/mol. Its IUPAC name is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID161289117
Molecular FormulaC24H21ClFN5O3
Molecular Weight481.92 g/mol
Exact Mass481.13
IUPAC Name3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccco2)c1F
InChIInChI=1S/C24H21ClFN5O3/c25-17-10-28-23-20(30-17)14(9-27-23)22-29-15(19(26)21(31-22)16-2-1-7-34-16)8-13-11-3-5-12(6-4-11)18(13)24(32)33/h1-2,7,9-13,18H,3-6,8H2,(H,27,28)(H,32,33)
InChIKeyVGCPCFUXDMOVGV-UHFFFAOYSA-N
XLogP5.15
TPSA117.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.92
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]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

Related Compounds

5-(2-furyl)-6-pyrimidin-4-yl-3H-imidazo[4,5-b]pyridine
CID 11952504
6-(2-Furyl)-5-pyrimidin-4-yl-1H-pyrrolo[2,3-b]pyridine
CID 11952665
4-{9-cyclopentyl-6-[(6-furan-2-yl-pyridin-3-ylmethyl)-amino]-9H-purine-2-ylamino}-cyclohexanol
CID 71817798
1-{9-cyclopentyl-6-[(6-furan-2-yl-pyridin-3-ylmethyl)-amino]-9H-purine-2-ylamino}-2-methyl-propan-2-ol
CID 71817799
(2S,3S)-3-[[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)furo[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 145401999
US10987354, Example 6
CID 135136901
US10987354, Example 3
CID 135136904
US10987354, Example 8
CID 135136908
N-(3-chloro-4-((3-fluorobenzyl)oxy)phenyl)-2-(furan-2-yl)-3h-imidazo[4,5-b]pyridin-7-amine
CID 155514744
US10208019, Example 2A-03
CID 134611147
US10208019, Example 2A-05
CID 139208516
US10208019, Example 2A-07
CID 139208518

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 161289117) is 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)C1C2CCC(CC2)C1Cc1nc(-c2c[nH]c3ncc(Cl)nc23)nc(-c2ccco2)c1F.
What is the InChIKey of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is VGCPCFUXDMOVGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClFN5O3/c25-17-10-28-23-20(30-17)14(9-27-23)22-29-15(19(26)21(31-22)16-2-1-7-34-16)8-13-11-3-5-12(6-4-11)18(13)24(32)33/h1-2,7,9-13,18H,3-6,8H2,(H,27,28)(H,32,33).
What are the key properties of 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid?
3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 481.92 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-chloro-5H-pyrrolo[2,3-b]pyrazin-7-yl)-5-fluoro-6-(furan-2-yl)pyrimidin-4-yl]methyl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 161289117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).