2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid

C21H15F2N7O3 — CID 118902635

IUPAC2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ncc(F)cc34)nc(C(=O)O)c21
InChIInChI=1S/C21H15F2N7O3/c1-21(2)13-15(19(31)32)26-17(27-16(13)28-20(21)33)14-10-6-9(22)7-25-18(10)30(29-14)8-12-11(23)4-3-5-24-12/h3-7H,8H2,1-2H3,(H,31,32)(H,26,27,28,33)
InChIKeyJRAOMOJPSYPOIN-UHFFFAOYSA-N
MW451.39 g/mol
LogP2.54
Rot. Bonds4

About 2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid

2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid (PubChem CID 118902635) has the molecular formula C21H15F2N7O3 and a molecular weight of 451.39 g/mol. Its IUPAC name is 2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
PubChem CID118902635
Molecular FormulaC21H15F2N7O3
Molecular Weight451.39 g/mol
Exact Mass451.12
IUPAC Name2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid
SMILESCC1(C)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ncc(F)cc34)nc(C(=O)O)c21
InChIInChI=1S/C21H15F2N7O3/c1-21(2)13-15(19(31)32)26-17(27-16(13)28-20(21)33)14-10-6-9(22)7-25-18(10)30(29-14)8-12-11(23)4-3-5-24-12/h3-7H,8H2,1-2H3,(H,31,32)(H,26,27,28,33)
InChIKeyJRAOMOJPSYPOIN-UHFFFAOYSA-N
XLogP2.54
TPSA135.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.39
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid?
The IUPAC name of 2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid (CID 118902635) is 2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid is CC1(C)C(=O)Nc2nc(-c3nn(Cc4ncccc4F)c4ncc(F)cc34)nc(C(=O)O)c21.
What is the InChIKey of 2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid?
The InChIKey is JRAOMOJPSYPOIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N7O3/c1-21(2)13-15(19(31)32)26-17(27-16(13)28-20(21)33)14-10-6-9(22)7-25-18(10)30(29-14)8-12-11(23)4-3-5-24-12/h3-7H,8H2,1-2H3,(H,31,32)(H,26,27,28,33).
What are the key properties of 2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid?
2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid has a molecular weight of 451.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-fluoro-1-[(3-fluoro-2-pyridinyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-5,5-dimethyl-6-oxo-7H-pyrrolo[2,3-d]pyrimidine-4-carboxylic acid is sourced from PubChem (CID 118902635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).