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

C25H20FN7S — CID 136942729

IUPAC1-[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3c2F)c1
InChIInChI=1S/C25H20FN7S/c1-33(2)12-14-8-16(10-27-9-14)22-21(26)20-19(11-28-22)31-32-24(20)25-29-18-5-3-4-17(23(18)30-25)15-6-7-34-13-15/h3-11,13H,12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyCHQNRUUFPKZCEU-UHFFFAOYSA-N
MW469.55 g/mol
LogP5.49
Rot. Bonds5

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

1-[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (PubChem CID 136942729) has the molecular formula C25H20FN7S and a molecular weight of 469.55 g/mol. Its IUPAC name is 1-[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
PubChem CID136942729
Molecular FormulaC25H20FN7S
Molecular Weight469.55 g/mol
Exact Mass469.15
IUPAC Name1-[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine
SMILESCN(C)Cc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3c2F)c1
InChIInChI=1S/C25H20FN7S/c1-33(2)12-14-8-16(10-27-9-14)22-21(26)20-19(11-28-22)31-32-24(20)25-29-18-5-3-4-17(23(18)30-25)15-6-7-34-13-15/h3-11,13H,12H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyCHQNRUUFPKZCEU-UHFFFAOYSA-N
XLogP5.49
TPSA86.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.55
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine (CID 136942729) is 1-[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is CN(C)Cc1cncc(-c2ncc3[nH]nc(-c4nc5c(-c6ccsc6)cccc5[nH]4)c3c2F)c1.
What is the InChIKey of 1-[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
The InChIKey is CHQNRUUFPKZCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7S/c1-33(2)12-14-8-16(10-27-9-14)22-21(26)20-19(11-28-22)31-32-24(20)25-29-18-5-3-4-17(23(18)30-25)15-6-7-34-13-15/h3-11,13H,12H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 1-[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine?
1-[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine has a molecular weight of 469.55 g/mol, XLogP of 5.49, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-fluoro-3-(4-thiophen-3-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylmethanamine is sourced from PubChem (CID 136942729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).