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

C15H10FN5O2 — CID 142463019

IUPAC2-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2c[nH]c3ncc(F)cc23)c2cncnc21
InChIInChI=1S/C15H10FN5O2/c16-8-1-9-10(4-19-14(9)18-2-8)12-5-21(6-13(22)23)15-11(12)3-17-7-20-15/h1-5,7H,6H2,(H,18,19)(H,22,23)
InChIKeyBSVLBXPOGMRLFL-UHFFFAOYSA-N
MW311.28 g/mol
LogP2.20
Rot. Bonds3

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

2-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (PubChem CID 142463019) has the molecular formula C15H10FN5O2 and a molecular weight of 311.28 g/mol. Its IUPAC name is 2-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
PubChem CID142463019
Molecular FormulaC15H10FN5O2
Molecular Weight311.28 g/mol
Exact Mass311.08
IUPAC Name2-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid
SMILESO=C(O)Cn1cc(-c2c[nH]c3ncc(F)cc23)c2cncnc21
InChIInChI=1S/C15H10FN5O2/c16-8-1-9-10(4-19-14(9)18-2-8)12-5-21(6-13(22)23)15-11(12)3-17-7-20-15/h1-5,7H,6H2,(H,18,19)(H,22,23)
InChIKeyBSVLBXPOGMRLFL-UHFFFAOYSA-N
XLogP2.20
TPSA96.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.28
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]propanoate
CID 142462876
ethane;5-fluoro-3-(5-fluoropyrimidin-2-yl)-1H-pyrrolo[2,3-b]pyridine
CID 144524176
8-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-[1,2,4]triazolo[4,3-a]pyridin-6-amine
CID 166941689
5-fluoro-3-(pyrimidin-5-ylmethyl)-1H-pyrrolo[2,3-b]pyridine
CID 141299053
3-[2-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]-N,N-dimethylpropanamide
CID 142463032
8-fluoro-6-(7H-pyrrolo[2,3-d]pyrimidin-5-yl)-[1,2,4]triazolo[1,5-a]pyridine
CID 168774086
(2S)-3-[[4-fluoro-7-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-1H-benzimidazol-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylic acid
CID 170115784
(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
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
ethane;5-fluoro-1H-pyrrolo[2,3-b]pyridine-3-carboxamide
CID 155733447
(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
(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

Frequently Asked Questions

What is the IUPAC name of 2-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The IUPAC name of 2-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid (CID 142463019) is 2-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid.
What is the SMILES notation for 2-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The canonical SMILES for 2-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is O=C(O)Cn1cc(-c2c[nH]c3ncc(F)cc23)c2cncnc21.
What is the InChIKey of 2-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
The InChIKey is BSVLBXPOGMRLFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10FN5O2/c16-8-1-9-10(4-19-14(9)18-2-8)12-5-21(6-13(22)23)15-11(12)3-17-7-20-15/h1-5,7H,6H2,(H,18,19)(H,22,23).
What are the key properties of 2-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid?
2-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid has a molecular weight of 311.28 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)pyrrolo[2,3-d]pyrimidin-7-yl]acetic acid is sourced from PubChem (CID 142463019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).