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

C22H19F2N5O3 — CID 45272627

IUPAC3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2cc(=O)n(C)c3c2cnn3-c2ccc(F)cc2F)c1
InChIInChI=1S/C22H19F2N5O3/c1-12-4-5-13(21(31)27-32-3)8-17(12)26-18-10-20(30)28(2)22-15(18)11-25-29(22)19-7-6-14(23)9-16(19)24/h4-11,26H,1-3H3,(H,27,31)
InChIKeyOXIJPONGRSEQAF-UHFFFAOYSA-N
MW439.42 g/mol
LogP3.35
Rot. Bonds5

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

3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-N-methoxy-4-methylbenzamide (PubChem CID 45272627) has the molecular formula C22H19F2N5O3 and a molecular weight of 439.42 g/mol. Its IUPAC name is 3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-N-methoxy-4-methylbenzamide.

Molecular Properties

Compound Name3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-N-methoxy-4-methylbenzamide
PubChem CID45272627
Molecular FormulaC22H19F2N5O3
Molecular Weight439.42 g/mol
Exact Mass439.15
IUPAC Name3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-N-methoxy-4-methylbenzamide
SMILESCONC(=O)c1ccc(C)c(Nc2cc(=O)n(C)c3c2cnn3-c2ccc(F)cc2F)c1
InChIInChI=1S/C22H19F2N5O3/c1-12-4-5-13(21(31)27-32-3)8-17(12)26-18-10-20(30)28(2)22-15(18)11-25-29(22)19-7-6-14(23)9-16(19)24/h4-11,26H,1-3H3,(H,27,31)
InChIKeyOXIJPONGRSEQAF-UHFFFAOYSA-N
XLogP3.35
TPSA90.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The IUPAC name of 3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-N-methoxy-4-methylbenzamide (CID 45272627) is 3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-N-methoxy-4-methylbenzamide.
What is the SMILES notation for 3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The canonical SMILES for 3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-N-methoxy-4-methylbenzamide is CONC(=O)c1ccc(C)c(Nc2cc(=O)n(C)c3c2cnn3-c2ccc(F)cc2F)c1.
What is the InChIKey of 3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-N-methoxy-4-methylbenzamide?
The InChIKey is OXIJPONGRSEQAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F2N5O3/c1-12-4-5-13(21(31)27-32-3)8-17(12)26-18-10-20(30)28(2)22-15(18)11-25-29(22)19-7-6-14(23)9-16(19)24/h4-11,26H,1-3H3,(H,27,31).
What are the key properties of 3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-N-methoxy-4-methylbenzamide?
3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-N-methoxy-4-methylbenzamide has a molecular weight of 439.42 g/mol, XLogP of 3.35, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-N-methoxy-4-methylbenzamide is sourced from PubChem (CID 45272627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).