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

C25H19F3N6O4 — CID 59528067

IUPAC2-[3-[(2,6-difluorobenzoyl)amino]-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)c3c(F)cccc3F)nn4CCOC(C)=O)c2c1
InChIInChI=1S/C25H19F3N6O4/c1-13(35)38-9-8-34-24-15(23(32-34)31-25(36)21-17(26)4-3-5-18(21)27)11-19(28)22(30-24)16-12-29-33-7-6-14(37-2)10-20(16)33/h3-7,10-12H,8-9H2,1-2H3,(H,31,32,36)
InChIKeyFTWRWBHXKCVTPG-UHFFFAOYSA-N
MW524.46 g/mol
LogP3.99
Rot. Bonds7

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

2-[3-[(2,6-difluorobenzoyl)amino]-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate (PubChem CID 59528067) has the molecular formula C25H19F3N6O4 and a molecular weight of 524.46 g/mol. Its IUPAC name is 2-[3-[(2,6-difluorobenzoyl)amino]-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-[(2,6-difluorobenzoyl)amino]-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate
PubChem CID59528067
Molecular FormulaC25H19F3N6O4
Molecular Weight524.46 g/mol
Exact Mass524.14
IUPAC Name2-[3-[(2,6-difluorobenzoyl)amino]-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)c3c(F)cccc3F)nn4CCOC(C)=O)c2c1
InChIInChI=1S/C25H19F3N6O4/c1-13(35)38-9-8-34-24-15(23(32-34)31-25(36)21-17(26)4-3-5-18(21)27)11-19(28)22(30-24)16-12-29-33-7-6-14(37-2)10-20(16)33/h3-7,10-12H,8-9H2,1-2H3,(H,31,32,36)
InChIKeyFTWRWBHXKCVTPG-UHFFFAOYSA-N
XLogP3.99
TPSA112.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.46
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-[3-[(2,6-difluorobenzoyl)amino]-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2,6-difluorobenzoyl)amino]-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-[(2,6-difluorobenzoyl)amino]-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate (CID 59528067) is 2-[3-[(2,6-difluorobenzoyl)amino]-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-[(2,6-difluorobenzoyl)amino]-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-[(2,6-difluorobenzoyl)amino]-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)c3c(F)cccc3F)nn4CCOC(C)=O)c2c1.
What is the InChIKey of 2-[3-[(2,6-difluorobenzoyl)amino]-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate?
The InChIKey is FTWRWBHXKCVTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F3N6O4/c1-13(35)38-9-8-34-24-15(23(32-34)31-25(36)21-17(26)4-3-5-18(21)27)11-19(28)22(30-24)16-12-29-33-7-6-14(37-2)10-20(16)33/h3-7,10-12H,8-9H2,1-2H3,(H,31,32,36).
What are the key properties of 2-[3-[(2,6-difluorobenzoyl)amino]-5-fluoro-6-(5-methoxypyrazolo[1,5-a]pyridin-3-yl)pyrazolo[3,4-b]pyridin-1-yl]ethyl acetate?
2-[3-[(2,6-difluorobenzoyl)amino]-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 524.46 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2,6-difluorobenzoyl)amino]-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 59528067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).