2-[3-benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate

C25H21FN6O4 — CID 59528109

IUPAC2-[3-benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate
SMILESCOc1ccn2ncc(-c3nc4c(cc3F)c(NC(=O)c3ccccc3)nn4CCOC(C)=O)c2c1
InChIInChI=1S/C25H21FN6O4/c1-15(33)36-11-10-32-24-18(23(30-32)29-25(34)16-6-4-3-5-7-16)13-20(26)22(28-24)19-14-27-31-9-8-17(35-2)12-21(19)31/h3-9,12-14H,10-11H2,1-2H3,(H,29,30,34)
InChIKeyPGOXQVZTMWYGKQ-UHFFFAOYSA-N
MW488.48 g/mol
LogP3.71
Rot. Bonds7

About 2-[3-benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate

2-[3-benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate (PubChem CID 59528109) has the molecular formula C25H21FN6O4 and a molecular weight of 488.48 g/mol. Its IUPAC name is 2-[3-benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate.

Molecular Properties

Compound Name2-[3-benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate
PubChem CID59528109
Molecular FormulaC25H21FN6O4
Molecular Weight488.48 g/mol
Exact Mass488.16
IUPAC Name2-[3-benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate
SMILESCOc1ccn2ncc(-c3nc4c(cc3F)c(NC(=O)c3ccccc3)nn4CCOC(C)=O)c2c1
InChIInChI=1S/C25H21FN6O4/c1-15(33)36-11-10-32-24-18(23(30-32)29-25(34)16-6-4-3-5-7-16)13-20(26)22(28-24)19-14-27-31-9-8-17(35-2)12-21(19)31/h3-9,12-14H,10-11H2,1-2H3,(H,29,30,34)
InChIKeyPGOXQVZTMWYGKQ-UHFFFAOYSA-N
XLogP3.71
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate?
The IUPAC name of 2-[3-benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate (CID 59528109) is 2-[3-benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate.
What is the SMILES notation for 2-[3-benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate?
The canonical SMILES for 2-[3-benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate is COc1ccn2ncc(-c3nc4c(cc3F)c(NC(=O)c3ccccc3)nn4CCOC(C)=O)c2c1.
What is the InChIKey of 2-[3-benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate?
The InChIKey is PGOXQVZTMWYGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN6O4/c1-15(33)36-11-10-32-24-18(23(30-32)29-25(34)16-6-4-3-5-7-16)13-20(26)22(28-24)19-14-27-31-9-8-17(35-2)12-21(19)31/h3-9,12-14H,10-11H2,1-2H3,(H,29,30,34).
What are the key properties of 2-[3-benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate?
2-[3-benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate has a molecular weight of 488.48 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-benzamido-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate is sourced from PubChem (CID 59528109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).