3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzamide

C21H16F2N4O2 — CID 25119645

IUPAC3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O
InChIInChI=1S/C21H16F2N4O2/c1-11-6-7-12(19(24)28)8-14(11)15-9-13-10-25-27(20(13)26(2)21(15)29)18-16(22)4-3-5-17(18)23/h3-10H,1-2H3,(H2,24,28)
InChIKeyQASNDHGPPPPIOC-UHFFFAOYSA-N
MW394.38 g/mol
LogP3.08
Rot. Bonds3

About 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzamide

3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzamide (PubChem CID 25119645) has the molecular formula C21H16F2N4O2 and a molecular weight of 394.38 g/mol. Its IUPAC name is 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzamide.

Molecular Properties

Compound Name3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzamide
PubChem CID25119645
Molecular FormulaC21H16F2N4O2
Molecular Weight394.38 g/mol
Exact Mass394.12
IUPAC Name3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzamide
SMILESCc1ccc(C(N)=O)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O
InChIInChI=1S/C21H16F2N4O2/c1-11-6-7-12(19(24)28)8-14(11)15-9-13-10-25-27(20(13)26(2)21(15)29)18-16(22)4-3-5-17(18)23/h3-10H,1-2H3,(H2,24,28)
InChIKeyQASNDHGPPPPIOC-UHFFFAOYSA-N
XLogP3.08
TPSA82.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.38
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzamide?
The IUPAC name of 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzamide (CID 25119645) is 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzamide.
What is the SMILES notation for 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzamide?
The canonical SMILES for 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzamide is Cc1ccc(C(N)=O)cc1-c1cc2cnn(-c3c(F)cccc3F)c2n(C)c1=O.
What is the InChIKey of 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzamide?
The InChIKey is QASNDHGPPPPIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O2/c1-11-6-7-12(19(24)28)8-14(11)15-9-13-10-25-27(20(13)26(2)21(15)29)18-16(22)4-3-5-17(18)23/h3-10H,1-2H3,(H2,24,28).
What are the key properties of 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzamide?
3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzamide has a molecular weight of 394.38 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,6-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-5-yl]-4-methylbenzamide is sourced from PubChem (CID 25119645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).