6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide

C20H22BrN5O3 — CID 86703416

IUPAC6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C20H22BrN5O3/c1-11-7-12(2)24-20(28)15(11)9-22-19(27)14-8-17(21)25-18-16(14)10-23-26(18)13-3-5-29-6-4-13/h7-8,10,13H,3-6,9H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyJOSDKXHHBIVBSD-UHFFFAOYSA-N
MW460.33 g/mol
LogP2.78
Rot. Bonds4

About 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide

6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 86703416) has the molecular formula C20H22BrN5O3 and a molecular weight of 460.33 g/mol. Its IUPAC name is 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID86703416
Molecular FormulaC20H22BrN5O3
Molecular Weight460.33 g/mol
Exact Mass459.09
IUPAC Name6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C2CCOCC2)c(=O)[nH]1
InChIInChI=1S/C20H22BrN5O3/c1-11-7-12(2)24-20(28)15(11)9-22-19(27)14-8-17(21)25-18-16(14)10-23-26(18)13-3-5-29-6-4-13/h7-8,10,13H,3-6,9H2,1-2H3,(H,22,27)(H,24,28)
InChIKeyJOSDKXHHBIVBSD-UHFFFAOYSA-N
XLogP2.78
TPSA101.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.33
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide (CID 86703416) is 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide is Cc1cc(C)c(CNC(=O)c2cc(Br)nc3c2cnn3C2CCOCC2)c(=O)[nH]1.
What is the InChIKey of 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is JOSDKXHHBIVBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN5O3/c1-11-7-12(2)24-20(28)15(11)9-22-19(27)14-8-17(21)25-18-16(14)10-23-26(18)13-3-5-29-6-4-13/h7-8,10,13H,3-6,9H2,1-2H3,(H,22,27)(H,24,28).
What are the key properties of 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide?
6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 460.33 g/mol, XLogP of 2.78, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-1-(oxan-4-yl)pyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 86703416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).