(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid

C21H18FN7O2 — CID 146523248

IUPAC(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
SMILESC[C@H]([C@@H](C)C(=O)O)n1cc(-c2ccn[nH]2)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C21H18FN7O2/c1-10(21(30)31)11(2)29-9-16(17-3-4-26-28-17)15-8-25-19(27-20(15)29)14-7-24-18-13(14)5-12(22)6-23-18/h3-11H,1-2H3,(H,23,24)(H,26,28)(H,30,31)/t10-,11-/m1/s1
InChIKeyRKEIIWYQGLXUOB-GHMZBOCLSA-N
MW419.42 g/mol
LogP3.79
Rot. Bonds5

About (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid

(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid (PubChem CID 146523248) has the molecular formula C21H18FN7O2 and a molecular weight of 419.42 g/mol. Its IUPAC name is (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid.

Molecular Properties

Compound Name(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
PubChem CID146523248
Molecular FormulaC21H18FN7O2
Molecular Weight419.42 g/mol
Exact Mass419.15
IUPAC Name(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
SMILESC[C@H]([C@@H](C)C(=O)O)n1cc(-c2ccn[nH]2)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C21H18FN7O2/c1-10(21(30)31)11(2)29-9-16(17-3-4-26-28-17)15-8-25-19(27-20(15)29)14-7-24-18-13(14)5-12(22)6-23-18/h3-11H,1-2H3,(H,23,24)(H,26,28)(H,30,31)/t10-,11-/m1/s1
InChIKeyRKEIIWYQGLXUOB-GHMZBOCLSA-N
XLogP3.79
TPSA125.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.42
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid with MolForge

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Related Compounds

(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
CID 146523309
(2S,3S)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
CID 146523311
methyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(2-hydroxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate
CID 146523580
ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate
CID 146523271
ethyl (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(4-methylsulfanylbutyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoate
CID 146523338
(2S,3S)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid
CID 146523356
(2R,3R)-3-[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[3,2-c]pyridin-1-yl]-2-methylbutanoic acid
CID 146523393
(2R,3R)-3-[2-(5-chloro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl]-N,2-dimethylbutanamide
CID 146523278
ethane;5-fluoro-3-(5-fluoropyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 144524176
3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide
CID 142463032
(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
trans-(1S,2S)-2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexane-1-carboxylic acid
CID 146523193

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid?
The IUPAC name of (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid (CID 146523248) is (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid.
What is the SMILES notation for (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid?
The canonical SMILES for (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid is C[C@H]([C@@H](C)C(=O)O)n1cc(-c2ccn[nH]2)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21.
What is the InChIKey of (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid?
The InChIKey is RKEIIWYQGLXUOB-GHMZBOCLSA-N. The full InChI is InChI=1S/C21H18FN7O2/c1-10(21(30)31)11(2)29-9-16(17-3-4-26-28-17)15-8-25-19(27-20(15)29)14-7-24-18-13(14)5-12(22)6-23-18/h3-11H,1-2H3,(H,23,24)(H,26,28)(H,30,31)/t10-,11-/m1/s1.
What are the key properties of (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid?
(2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid has a molecular weight of 419.42 g/mol, XLogP of 3.79, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5-(1H-pyrazol-5-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylbutanoic acid is sourced from PubChem (CID 146523248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).