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

C29H26FN7O — CID 137311436

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

2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137311436) has the molecular formula C29H26FN7O and a molecular weight of 507.57 g/mol. Its IUPAC name is 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.

Molecular Properties

• Compound Name: 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
• PubChem CID: 137311436
• Molecular Formula: C29H26FN7O
• Molecular Weight: 507.57 g/mol
• Exact Mass: 507.22
• IUPAC Name: 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine
• SMILES: Cc1ccncc1-c1cc2c(-c3cc4c(-c5cc(F)cc(OCCN(C)C)c5)cncc4[nH]3)n[nH]c2cn1
• InChI: InChI=1S/C29H26FN7O/c1-17-4-5-31-13-23(17)25-12-22-28(16-33-25)35-36-29(22)26-11-21-24(14-32-15-27(21)34-26)18-8-19(30)10-20(9-18)38-7-6-37(2)3/h4-5,8-16,34H,6-7H2,1-3H3,(H,35,36)
• InChIKey: BSQSFANXTYNYQN-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.57
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137311436) is 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine.

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

The canonical SMILES for 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is Cc1ccncc1-c1cc2c(-c3cc4c(-c5cc(F)cc(OCCN(C)C)c5)cncc4[nH]3)n[nH]c2cn1.

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

The InChIKey is BSQSFANXTYNYQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26FN7O/c1-17-4-5-31-13-23(17)25-12-22-28(16-33-25)35-36-29(22)26-11-21-24(14-32-15-27(21)34-26)18-8-19(30)10-20(9-18)38-7-6-37(2)3/h4-5,8-16,34H,6-7H2,1-3H3,(H,35,36).

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

2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 507.57 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[2,3-c]pyridin-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137311436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).