2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine

C33H33FIN7O2 — CID 145248573

About 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine

2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 145248573) has the molecular formula C33H33FIN7O2 and a molecular weight of 705.58 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrazolo[3,4-b]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-(5-piperidin-4-yloxy-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
• PubChem CID: 145248573
• Molecular Formula: C33H33FIN7O2
• Molecular Weight: 705.58 g/mol
• Exact Mass: 705.17
• IUPAC Name: 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
• SMILES: CN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(C6=CI=CC(OC7CCNCC7)=C6)cc45)cc23)c1
• InChI: InChI=1S/C33H33FIN7O2/c1-42(2)9-10-43-25-12-20(11-23(34)15-25)31-27-16-30(39-29(27)5-8-37-31)32-28-14-22(19-38-33(28)41-40-32)21-13-26(18-35-17-21)44-24-3-6-36-7-4-24/h5,8,11-19,24,36,39H,3-4,6-7,9-10H2,1-2H3,(H,38,40,41)
• InChIKey: GNZHTPSSEXEAEU-UHFFFAOYSA-N
• XLogP: 6.03
• TPSA: 103.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.58
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrazolo[3,4-b]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-(5-piperidin-4-yloxy-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (CID 145248573) is 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrazolo[3,4-b]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-(5-piperidin-4-yloxy-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrazolo[3,4-b]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-(5-piperidin-4-yloxy-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is CN(C)CCOc1cc(F)cc(-c2nccc3[nH]c(-c4[nH]nc5ncc(C6=CI=CC(OC7CCNCC7)=C6)cc45)cc23)c1.

What is the InChIKey of 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

The InChIKey is GNZHTPSSEXEAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FIN7O2/c1-42(2)9-10-43-25-12-20(11-23(34)15-25)31-27-16-30(39-29(27)5-8-37-31)32-28-14-22(19-38-33(28)41-40-32)21-13-26(18-35-17-21)44-24-3-6-36-7-4-24/h5,8,11-19,24,36,39H,3-4,6-7,9-10H2,1-2H3,(H,38,40,41).

What are the key properties of 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine?

2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 705.58 g/mol, XLogP of 6.03, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-5-[2-[5-(5-piperidin-4-yloxy-1λ3-iodacyclohexa-2,4,6-trien-3-yl)-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 145248573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).