N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide

C22H17FN4O3 — CID 134801284

IUPACN-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCn1ncc2c(C(=O)NCc3ccc4c(c3)OCO4)cc(-c3ccccc3F)nc21
InChIInChI=1S/C22H17FN4O3/c1-27-21-16(11-25-27)15(9-18(26-21)14-4-2-3-5-17(14)23)22(28)24-10-13-6-7-19-20(8-13)30-12-29-19/h2-9,11H,10,12H2,1H3,(H,24,28)
InChIKeyKPFWJUSYVXUTOO-UHFFFAOYSA-N
MW404.40 g/mol
LogP3.43
Rot. Bonds4

About N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 134801284) has the molecular formula C22H17FN4O3 and a molecular weight of 404.40 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID134801284
Molecular FormulaC22H17FN4O3
Molecular Weight404.40 g/mol
Exact Mass404.13
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCn1ncc2c(C(=O)NCc3ccc4c(c3)OCO4)cc(-c3ccccc3F)nc21
InChIInChI=1S/C22H17FN4O3/c1-27-21-16(11-25-27)15(9-18(26-21)14-4-2-3-5-17(14)23)22(28)24-10-13-6-7-19-20(8-13)30-12-29-19/h2-9,11H,10,12H2,1H3,(H,24,28)
InChIKeyKPFWJUSYVXUTOO-UHFFFAOYSA-N
XLogP3.43
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.40
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 134801284) is N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide is Cn1ncc2c(C(=O)NCc3ccc4c(c3)OCO4)cc(-c3ccccc3F)nc21.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is KPFWJUSYVXUTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17FN4O3/c1-27-21-16(11-25-27)15(9-18(26-21)14-4-2-3-5-17(14)23)22(28)24-10-13-6-7-19-20(8-13)30-12-29-19/h2-9,11H,10,12H2,1H3,(H,24,28).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 404.40 g/mol, XLogP of 3.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-6-(2-fluorophenyl)-1-methylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 134801284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).