3-amino-2,6-difluoro-N-[3-(2-methylpropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;1-nitrosopropane

C20H24F2N6O2 — CID 143860390

IUPAC3-amino-2,6-difluoro-N-[3-(2-methylpropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;1-nitrosopropane
SMILESCC(C)Cc1[nH]nc2ncc(NC(=O)c3c(F)ccc(N)c3F)cc12.CCCN=O
InChIInChI=1S/C17H17F2N5O.C3H7NO/c1-8(2)5-13-10-6-9(7-21-16(10)24-23-13)22-17(25)14-11(18)3-4-12(20)15(14)19;1-2-3-4-5/h3-4,6-8H,5,20H2,1-2H3,(H,22,25)(H,21,23,24);2-3H2,1H3
InChIKeyZVQHOPBZYJDJSF-UHFFFAOYSA-N
MW418.45 g/mol
LogP4.43
Rot. Bonds6

About 3-amino-2,6-difluoro-N-[3-(2-methylpropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;1-nitrosopropane

3-amino-2,6-difluoro-N-[3-(2-methylpropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;1-nitrosopropane (PubChem CID 143860390) has the molecular formula C20H24F2N6O2 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-amino-2,6-difluoro-N-[3-(2-methylpropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;1-nitrosopropane.

Molecular Properties

Compound Name3-amino-2,6-difluoro-N-[3-(2-methylpropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;1-nitrosopropane
PubChem CID143860390
Molecular FormulaC20H24F2N6O2
Molecular Weight418.45 g/mol
Exact Mass418.19
IUPAC Name3-amino-2,6-difluoro-N-[3-(2-methylpropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;1-nitrosopropane
SMILESCC(C)Cc1[nH]nc2ncc(NC(=O)c3c(F)ccc(N)c3F)cc12.CCCN=O
InChIInChI=1S/C17H17F2N5O.C3H7NO/c1-8(2)5-13-10-6-9(7-21-16(10)24-23-13)22-17(25)14-11(18)3-4-12(20)15(14)19;1-2-3-4-5/h3-4,6-8H,5,20H2,1-2H3,(H,22,25)(H,21,23,24);2-3H2,1H3
InChIKeyZVQHOPBZYJDJSF-UHFFFAOYSA-N
XLogP4.43
TPSA126.12 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2,6-difluoro-N-[3-(2-methylpropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;1-nitrosopropane?
The IUPAC name of 3-amino-2,6-difluoro-N-[3-(2-methylpropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;1-nitrosopropane (CID 143860390) is 3-amino-2,6-difluoro-N-[3-(2-methylpropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;1-nitrosopropane.
What is the SMILES notation for 3-amino-2,6-difluoro-N-[3-(2-methylpropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;1-nitrosopropane?
The canonical SMILES for 3-amino-2,6-difluoro-N-[3-(2-methylpropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;1-nitrosopropane is CC(C)Cc1[nH]nc2ncc(NC(=O)c3c(F)ccc(N)c3F)cc12.CCCN=O.
What is the InChIKey of 3-amino-2,6-difluoro-N-[3-(2-methylpropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;1-nitrosopropane?
The InChIKey is ZVQHOPBZYJDJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17F2N5O.C3H7NO/c1-8(2)5-13-10-6-9(7-21-16(10)24-23-13)22-17(25)14-11(18)3-4-12(20)15(14)19;1-2-3-4-5/h3-4,6-8H,5,20H2,1-2H3,(H,22,25)(H,21,23,24);2-3H2,1H3.
What are the key properties of 3-amino-2,6-difluoro-N-[3-(2-methylpropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;1-nitrosopropane?
3-amino-2,6-difluoro-N-[3-(2-methylpropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;1-nitrosopropane has a molecular weight of 418.45 g/mol, XLogP of 4.43, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2,6-difluoro-N-[3-(2-methylpropyl)-2H-pyrazolo[3,4-b]pyridin-5-yl]benzamide;1-nitrosopropane is sourced from PubChem (CID 143860390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).