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

C30H27FN6O — CID 137113592

About 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-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-indol-4-yl]phenoxy]-N,N-dimethylethanamine (PubChem CID 137113592) has the molecular formula C30H27FN6O and a molecular weight of 506.59 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-indol-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-indol-4-yl]phenoxy]-N,N-dimethylethanamine
• PubChem CID: 137113592
• Molecular Formula: C30H27FN6O
• Molecular Weight: 506.59 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-4-yl]phenoxy]-N,N-dimethylethanamine
• SMILES: Cc1ccncc1-c1cc2c(-c3cc4c(-c5cc(F)cc(OCCN(C)C)c5)cccc4[nH]3)n[nH]c2cn1
• InChI: InChI=1S/C30H27FN6O/c1-18-7-8-32-16-25(18)27-15-24-29(17-33-27)35-36-30(24)28-14-23-22(5-4-6-26(23)34-28)19-11-20(31)13-21(12-19)38-10-9-37(2)3/h4-8,11-17,34H,9-10H2,1-3H3,(H,35,36)
• InChIKey: SMGFFDGXFRMOEP-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 82.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.59
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-indol-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-indol-4-yl]phenoxy]-N,N-dimethylethanamine (CID 137113592) is 2-[3-fluoro-5-[2-[5-(4-methyl-3-pyridinyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-indol-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-indol-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-indol-4-yl]phenoxy]-N,N-dimethylethanamine is Cc1ccncc1-c1cc2c(-c3cc4c(-c5cc(F)cc(OCCN(C)C)c5)cccc4[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-indol-4-yl]phenoxy]-N,N-dimethylethanamine?

The InChIKey is SMGFFDGXFRMOEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN6O/c1-18-7-8-32-16-25(18)27-15-24-29(17-33-27)35-36-30(24)28-14-23-22(5-4-6-26(23)34-28)19-11-20(31)13-21(12-19)38-10-9-37(2)3/h4-8,11-17,34H,9-10H2,1-3H3,(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-indol-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-indol-4-yl]phenoxy]-N,N-dimethylethanamine has a molecular weight of 506.59 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 5 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-indol-4-yl]phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 137113592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).