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

C28H31FN8 — CID 138603132

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

N-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 138603132) has the molecular formula C28H31FN8 and a molecular weight of 498.61 g/mol. Its IUPAC name is N-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

• Compound Name: N-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• PubChem CID: 138603132
• Molecular Formula: C28H31FN8
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.27
• IUPAC Name: N-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine
• SMILES: CN(C)CCNc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(C6CCNCC6)cc45)cc23)c1
• InChI: InChI=1S/C28H31FN8/c1-37(2)10-9-31-20-12-18(11-19(29)13-20)21-5-8-32-28-22(21)14-25(34-28)27-23-15-24(17-3-6-30-7-4-17)33-16-26(23)35-36-27/h5,8,11-17,30-31H,3-4,6-7,9-10H2,1-2H3,(H,32,34)(H,35,36)
• InChIKey: OQDNDPVEOWEGAN-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 97.55 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine (CID 138603132) is N-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine.

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

The canonical SMILES for N-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is CN(C)CCNc1cc(F)cc(-c2ccnc3[nH]c(-c4n[nH]c5cnc(C6CCNCC6)cc45)cc23)c1.

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

The InChIKey is OQDNDPVEOWEGAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN8/c1-37(2)10-9-31-20-12-18(11-19(29)13-20)21-5-8-32-28-22(21)14-25(34-28)27-23-15-24(17-3-6-30-7-4-17)33-16-26(23)35-36-27/h5,8,11-17,30-31H,3-4,6-7,9-10H2,1-2H3,(H,32,34)(H,35,36).

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

N-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 498.61 g/mol, XLogP of 4.75, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenyl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 138603132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).