5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine

C24H18FN7S — CID 136942722

IUPAC5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
SMILESCN(C)c1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3c2F)c1
InChIInChI=1S/C24H18FN7S/c1-32(2)15-8-14(9-26-10-15)21-20(25)19-18(11-27-21)30-31-23(19)24-28-17-5-3-4-16(22(17)29-24)13-6-7-33-12-13/h3-12H,1-2H3,(H,28,29)(H,30,31)
InChIKeyXKDJELINHSFBED-UHFFFAOYSA-N
MW455.52 g/mol
LogP5.50
Rot. Bonds4

About 5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine

5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine (PubChem CID 136942722) has the molecular formula C24H18FN7S and a molecular weight of 455.52 g/mol. Its IUPAC name is 5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine.

Molecular Properties

Compound Name5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
PubChem CID136942722
Molecular FormulaC24H18FN7S
Molecular Weight455.52 g/mol
Exact Mass455.13
IUPAC Name5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine
SMILESCN(C)c1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3c2F)c1
InChIInChI=1S/C24H18FN7S/c1-32(2)15-8-14(9-26-10-15)21-20(25)19-18(11-27-21)30-31-23(19)24-28-17-5-3-4-16(22(17)29-24)13-6-7-33-12-13/h3-12H,1-2H3,(H,28,29)(H,30,31)
InChIKeyXKDJELINHSFBED-UHFFFAOYSA-N
XLogP5.50
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.52
LogP ≤ 55.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine?
The IUPAC name of 5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine (CID 136942722) is 5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine.
What is the SMILES notation for 5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine?
The canonical SMILES for 5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine is CN(C)c1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3c2F)c1.
What is the InChIKey of 5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine?
The InChIKey is XKDJELINHSFBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18FN7S/c1-32(2)15-8-14(9-26-10-15)21-20(25)19-18(11-27-21)30-31-23(19)24-28-17-5-3-4-16(22(17)29-24)13-6-7-33-12-13/h3-12H,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine?
5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine has a molecular weight of 455.52 g/mol, XLogP of 5.50, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-N,N-dimethylpyridin-3-amine is sourced from PubChem (CID 136942722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).