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

C28H27FN8 — CID 137113733

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

N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 137113733) has the molecular formula C28H27FN8 and a molecular weight of 494.58 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 137113733
• Molecular Formula: C28H27FN8
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.23
• IUPAC Name: N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cnn(C)c6)cc45)cc23)c1
• InChI: InChI=1S/C28H27FN8/c1-36(2)8-7-30-20-10-17(9-19(29)11-20)21-5-4-6-24-22(21)12-26(33-24)28-23-13-25(18-14-32-37(3)16-18)31-15-27(23)34-35-28/h4-6,9-16,30,33H,7-8H2,1-3H3,(H,34,35)
• InChIKey: CKDLPEAXRQDKGC-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 90.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 137113733) is N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]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-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine?

The canonical SMILES for N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2cccc3[nH]c(-c4n[nH]c5cnc(-c6cnn(C)c6)cc45)cc23)c1.

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

The InChIKey is CKDLPEAXRQDKGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN8/c1-36(2)8-7-30-20-10-17(9-19(29)11-20)21-5-4-6-24-22(21)12-26(33-24)28-23-13-25(18-14-32-37(3)16-18)31-15-27(23)34-35-28/h4-6,9-16,30,33H,7-8H2,1-3H3,(H,34,35).

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

N-[3-fluoro-5-[2-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 494.58 g/mol, XLogP of 5.29, 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-[5-(1-methylpyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 137113733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).