4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid

C25H25N5O4 — CID 77465744

IUPAC4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccc(C(=O)O)cc2)nc2c1cnn2C(C)C
InChIInChI=1S/C25H25N5O4/c1-13(2)30-22-20(12-27-30)18(10-21(29-22)16-5-7-17(8-6-16)25(33)34)23(31)26-11-19-14(3)9-15(4)28-24(19)32/h5-10,12-13,19H,11H2,1-4H3,(H,26,31)(H,33,34)
InChIKeyDRMAWEITGFBGHP-UHFFFAOYSA-N
MW459.51 g/mol
LogP3.67
Rot. Bonds6

About 4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid

4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid (PubChem CID 77465744) has the molecular formula C25H25N5O4 and a molecular weight of 459.51 g/mol. Its IUPAC name is 4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid
PubChem CID77465744
Molecular FormulaC25H25N5O4
Molecular Weight459.51 g/mol
Exact Mass459.19
IUPAC Name4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid
SMILESCC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccc(C(=O)O)cc2)nc2c1cnn2C(C)C
InChIInChI=1S/C25H25N5O4/c1-13(2)30-22-20(12-27-30)18(10-21(29-22)16-5-7-17(8-6-16)25(33)34)23(31)26-11-19-14(3)9-15(4)28-24(19)32/h5-10,12-13,19H,11H2,1-4H3,(H,26,31)(H,33,34)
InChIKeyDRMAWEITGFBGHP-UHFFFAOYSA-N
XLogP3.67
TPSA126.54 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid?
The IUPAC name of 4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid (CID 77465744) is 4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid.
What is the SMILES notation for 4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid?
The canonical SMILES for 4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid is CC1=CC(C)=NC(=O)C1CNC(=O)c1cc(-c2ccc(C(=O)O)cc2)nc2c1cnn2C(C)C.
What is the InChIKey of 4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid?
The InChIKey is DRMAWEITGFBGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O4/c1-13(2)30-22-20(12-27-30)18(10-21(29-22)16-5-7-17(8-6-16)25(33)34)23(31)26-11-19-14(3)9-15(4)28-24(19)32/h5-10,12-13,19H,11H2,1-4H3,(H,26,31)(H,33,34).
What are the key properties of 4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid?
4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid has a molecular weight of 459.51 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4,6-dimethyl-2-oxo-3H-pyridin-3-yl)methylcarbamoyl]-1-propan-2-ylpyrazolo[5,4-b]pyridin-6-yl]benzoic acid is sourced from PubChem (CID 77465744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).