N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

C28H24F2N8 — CID 136942876

About N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine

N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 136942876) has the molecular formula C28H24F2N8 and a molecular weight of 510.55 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 136942876
• Molecular Formula: C28H24F2N8
• Molecular Weight: 510.55 g/mol
• Exact Mass: 510.21
• IUPAC Name: N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cccnc6)c(F)c45)nc23)c1
• InChI: InChI=1S/C28H24F2N8/c1-38(2)10-9-32-19-12-17(11-18(29)13-19)20-6-3-7-21-26(20)35-28(34-21)27-23-22(36-37-27)15-33-25(24(23)30)16-5-4-8-31-14-16/h3-8,11-15,32H,9-10H2,1-2H3,(H,34,35)(H,36,37)
• InChIKey: XQRNEGJHRRNVAQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 98.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.55
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The IUPAC name of N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 136942876) is N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

What is the SMILES notation for N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cccnc6)c(F)c45)nc23)c1.

What is the InChIKey of N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The InChIKey is XQRNEGJHRRNVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N8/c1-38(2)10-9-32-19-12-17(11-18(29)13-19)20-6-3-7-21-26(20)35-28(34-21)27-23-22(36-37-27)15-33-25(24(23)30)16-5-4-8-31-14-16/h3-8,11-15,32H,9-10H2,1-2H3,(H,34,35)(H,36,37).

What are the key properties of N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 510.55 g/mol, XLogP of 5.48, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-[2-(4-fluoro-5-pyridin-3-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-benzimidazol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 136942876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).