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

C23H22FN7O2 — CID 146523271

IUPACethyl (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
SMILESCCOC(=O)[C@H](C)[C@@H](C)n1cc(-c2cn[nH]c2)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C23H22FN7O2/c1-4-33-23(32)12(2)13(3)31-11-19(14-6-28-29-7-14)18-10-27-21(30-22(18)31)17-9-26-20-16(17)5-15(24)8-25-20/h5-13H,4H2,1-3H3,(H,25,26)(H,28,29)/t12-,13-/m1/s1
InChIKeyHPJRTPTYGZPWOO-CHWSQXEVSA-N
MW447.47 g/mol
LogP4.26
Rot. Bonds6

About 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

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 (PubChem CID 146523271) has the molecular formula C23H22FN7O2 and a molecular weight of 447.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID146523271
Molecular FormulaC23H22FN7O2
Molecular Weight447.47 g/mol
Exact Mass447.18
IUPAC Nameethyl (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
SMILESCCOC(=O)[C@H](C)[C@@H](C)n1cc(-c2cn[nH]c2)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21
InChIInChI=1S/C23H22FN7O2/c1-4-33-23(32)12(2)13(3)31-11-19(14-6-28-29-7-14)18-10-27-21(30-22(18)31)17-9-26-20-16(17)5-15(24)8-25-20/h5-13H,4H2,1-3H3,(H,25,26)(H,28,29)/t12-,13-/m1/s1
InChIKeyHPJRTPTYGZPWOO-CHWSQXEVSA-N
XLogP4.26
TPSA114.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
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
(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
(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
(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
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
3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide
CID 142463032
2-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-5,6-dihydropyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylacetamide
CID 142462962
ethane;5-fluoro-3-(5-fluoropyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 144524176
[(4R)-4-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]pentyl] N,N-diethylcarbamate
CID 138646413
(7R)-N,N-diethyl-7-[[5-fluoro-2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrimidin-4-yl]amino]octanamide
CID 121353524

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)[C@H](C)[C@@H](C)n1cc(-c2cn[nH]c2)c2cnc(-c3c[nH]c4ncc(F)cc34)nc21.
What is the InChIKey of 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?
The InChIKey is HPJRTPTYGZPWOO-CHWSQXEVSA-N. The full InChI is InChI=1S/C23H22FN7O2/c1-4-33-23(32)12(2)13(3)31-11-19(14-6-28-29-7-14)18-10-27-21(30-22(18)31)17-9-26-20-16(17)5-15(24)8-25-20/h5-13H,4H2,1-3H3,(H,25,26)(H,28,29)/t12-,13-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 447.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 146523271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).