(2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid

C22H19ClFN5O2 — CID 146523569

IUPAC(2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)C1n1cc(Cl)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C22H19ClFN5O2/c23-16-9-29(18-11-3-1-10(2-4-11)17(18)22(30)31)21-15(16)8-27-20(28-21)14-7-26-19-13(14)5-12(24)6-25-19/h5-11,17-18H,1-4H2,(H,25,26)(H,30,31)/t10?,11?,17-,18?/m0/s1
InChIKeyJQPSNJSQZLTUOD-RJHFGZGTSA-N
MW439.88 g/mol
LogP4.83
Rot. Bonds3

About (2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid

(2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid (PubChem CID 146523569) has the molecular formula C22H19ClFN5O2 and a molecular weight of 439.88 g/mol. Its IUPAC name is (2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
PubChem CID146523569
Molecular FormulaC22H19ClFN5O2
Molecular Weight439.88 g/mol
Exact Mass439.12
IUPAC Name(2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid
SMILESO=C(O)[C@H]1C2CCC(CC2)C1n1cc(Cl)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C22H19ClFN5O2/c23-16-9-29(18-11-3-1-10(2-4-11)17(18)22(30)31)21-15(16)8-27-20(28-21)14-7-26-19-13(14)5-12(24)6-25-19/h5-11,17-18H,1-4H2,(H,25,26)(H,30,31)/t10?,11?,17-,18?/m0/s1
InChIKeyJQPSNJSQZLTUOD-RJHFGZGTSA-N
XLogP4.83
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.88
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid with MolForge

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Related Compounds

methyl N-[(2S,3S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanyl]carbamate
CID 146523279
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)purin-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 155568031
(2R,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-N-methylbicyclo[2.2.2]octane-2-carboxamide
CID 142462897
(2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-6-fluoropyrimido[4,5-b]indol-9-yl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 170698688
3-[3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-bicyclo[2.2.2]octanylidene]-1,1-diethylurea
CID 163424600
trans-methyl (1S,2R)-2-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-1-methylcyclohexane-1-carboxylate
CID 146523231
ethyl (2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylate
CID 146523240
2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoro-7-[(2S,3S)-3-methyl-2-bicyclo[2.2.2]octanyl]pyrrolo[2,3-d]pyrimidine
CID 142462930
(2S,3S)-3-[[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]methyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 139575595
3-[[6-cyclopropyl-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 129228683
trans-(1R,2R)-2-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid
CID 142462936
(2S)-3-[[3-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1,2,4-thiadiazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 166941423

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The IUPAC name of (2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid (CID 146523569) is (2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid.
What is the SMILES notation for (2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The canonical SMILES for (2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid is O=C(O)[C@H]1C2CCC(CC2)C1n1cc(Cl)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21.
What is the InChIKey of (2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
The InChIKey is JQPSNJSQZLTUOD-RJHFGZGTSA-N. The full InChI is InChI=1S/C22H19ClFN5O2/c23-16-9-29(18-11-3-1-10(2-4-11)17(18)22(30)31)21-15(16)8-27-20(28-21)14-7-26-19-13(14)5-12(24)6-25-19/h5-11,17-18H,1-4H2,(H,25,26)(H,30,31)/t10?,11?,17-,18?/m0/s1.
What are the key properties of (2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid?
(2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid has a molecular weight of 439.88 g/mol, XLogP of 4.83, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[5-chloro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]bicyclo[2.2.2]octane-2-carboxylic acid is sourced from PubChem (CID 146523569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).