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

C21H16F2N4O3 — CID 45267493

IUPAC3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F
InChIInChI=1S/C21H16F2N4O3/c1-11-3-4-12(21(29)30)7-16(11)25-17-9-19(28)26(2)20-14(17)10-24-27(20)18-6-5-13(22)8-15(18)23/h3-10,25H,1-2H3,(H,29,30)
InChIKeyKMWHOVQIVXUVNW-UHFFFAOYSA-N
MW410.38 g/mol
LogP3.75
Rot. Bonds4

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

3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-4-methylbenzoic acid (PubChem CID 45267493) has the molecular formula C21H16F2N4O3 and a molecular weight of 410.38 g/mol. Its IUPAC name is 3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-4-methylbenzoic acid
PubChem CID45267493
Molecular FormulaC21H16F2N4O3
Molecular Weight410.38 g/mol
Exact Mass410.12
IUPAC Name3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F
InChIInChI=1S/C21H16F2N4O3/c1-11-3-4-12(21(29)30)7-16(11)25-17-9-19(28)26(2)20-14(17)10-24-27(20)18-6-5-13(22)8-15(18)23/h3-10,25H,1-2H3,(H,29,30)
InChIKeyKMWHOVQIVXUVNW-UHFFFAOYSA-N
XLogP3.75
TPSA89.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.38
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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]-4-methylbenzoic acid?
The IUPAC name of 3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-4-methylbenzoic acid (CID 45267493) is 3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1Nc1cc(=O)n(C)c2c1cnn2-c1ccc(F)cc1F.
What is the InChIKey of 3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-4-methylbenzoic acid?
The InChIKey is KMWHOVQIVXUVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3/c1-11-3-4-12(21(29)30)7-16(11)25-17-9-19(28)26(2)20-14(17)10-24-27(20)18-6-5-13(22)8-15(18)23/h3-10,25H,1-2H3,(H,29,30).
What are the key properties of 3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-4-methylbenzoic acid?
3-[[1-(2,4-difluorophenyl)-7-methyl-6-oxopyrazolo[5,4-b]pyridin-4-yl]amino]-4-methylbenzoic acid has a molecular weight of 410.38 g/mol, XLogP of 3.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 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]-4-methylbenzoic acid is sourced from PubChem (CID 45267493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).