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

C29H26FN7 — CID 137040734

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

N-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137040734) has the molecular formula C29H26FN7 and a molecular weight of 491.57 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 137040734
• Molecular Formula: C29H26FN7
• Molecular Weight: 491.57 g/mol
• Exact Mass: 491.22
• IUPAC Name: N-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6ccncc6)cc45)cc23)c1
• InChI: InChI=1S/C29H26FN7/c1-37(2)11-10-32-22-13-19(12-21(30)15-22)23-4-3-5-26-24(23)16-27(34-26)28-25-14-20(17-33-29(25)36-35-28)18-6-8-31-9-7-18/h3-9,12-17,32,34H,10-11H2,1-2H3,(H,33,35,36)
• InChIKey: RWXXQTJPPPDLKN-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 85.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	491.57
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 137040734) is N-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

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

The canonical SMILES for N-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4[nH]nc5ncc(-c6ccncc6)cc45)cc23)c1.

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

The InChIKey is RWXXQTJPPPDLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7/c1-37(2)11-10-32-22-13-19(12-21(30)15-22)23-4-3-5-26-24(23)16-27(34-26)28-25-14-20(17-33-29(25)36-35-28)18-6-8-31-9-7-18/h3-9,12-17,32,34H,10-11H2,1-2H3,(H,33,35,36).

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

N-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 491.57 g/mol, XLogP of 5.95, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-[2-(5-pyridin-4-yl-2H-pyrazolo[3,4-b]pyridin-3-yl)-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137040734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).