2-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine

C28H30FN7O — CID 137110673

About 2-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137110673) has the molecular formula C28H30FN7O and a molecular weight of 499.59 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
• PubChem CID: 137110673
• Molecular Formula: C28H30FN7O
• Molecular Weight: 499.59 g/mol
• Exact Mass: 499.25
• IUPAC Name: 2-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cnc(C6CCNCC6)cc45)cc23)c1
• InChI: InChI=1S/C28H30FN7O/c1-36(2)9-10-37-20-12-18(11-19(29)13-20)27-21-15-25(33-23(21)5-8-31-27)28-22-14-24(17-3-6-30-7-4-17)32-16-26(22)34-35-28/h5,8,11-17,30,33H,3-4,6-7,9-10H2,1-2H3,(H,34,35)
• InChIKey: QEVJYXMQSHFEJZ-UHFFFAOYSA-N
• XLogP: 4.71
• TPSA: 94.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.59
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

The IUPAC name of 2-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137110673) is 2-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.

What is the SMILES notation for 2-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

The canonical SMILES for 2-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cnc(C6CCNCC6)cc45)cc23)c1.

What is the InChIKey of 2-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

The InChIKey is QEVJYXMQSHFEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN7O/c1-36(2)9-10-37-20-12-18(11-19(29)13-20)27-21-15-25(33-23(21)5-8-31-27)28-22-14-24(17-3-6-30-7-4-17)32-16-26(22)34-35-28/h5,8,11-17,30,33H,3-4,6-7,9-10H2,1-2H3,(H,34,35).

What are the key properties of 2-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

2-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 499.59 g/mol, XLogP of 4.71, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-5-[2-(5-piperidin-4-yl-1H-pyrazolo[3,4-c]pyridin-3-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137110673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).