N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide

C33H33FN8O — CID 137280778

About N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (PubChem CID 137280778) has the molecular formula C33H33FN8O and a molecular weight of 576.68 g/mol. Its IUPAC name is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

Molecular Properties

• Compound Name: N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• PubChem CID: 137280778
• Molecular Formula: C33H33FN8O
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.28
• IUPAC Name: N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide
• SMILES: CCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)cccc5[nH]4)c3c2)c1
• InChI: InChI=1S/C33H33FN8O/c1-4-6-31(43)38-25-13-21(17-35-19-25)22-14-28-32(40-41-33(28)37-18-22)30-16-27-26(7-5-8-29(27)39-30)20-11-23(34)15-24(12-20)36-9-10-42(2)3/h5,7-8,11-19,36,39H,4,6,9-10H2,1-3H3,(H,38,43)(H,37,40,41)
• InChIKey: ZOYFCGSPWKNNPH-UHFFFAOYSA-N
• XLogP: 6.69
• TPSA: 114.62 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	6.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

The IUPAC name of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide (CID 137280778) is N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide.

What is the SMILES notation for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

The canonical SMILES for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is CCCC(=O)Nc1cncc(-c2cnc3n[nH]c(-c4cc5c(-c6cc(F)cc(NCCN(C)C)c6)cccc5[nH]4)c3c2)c1.

What is the InChIKey of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

The InChIKey is ZOYFCGSPWKNNPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33FN8O/c1-4-6-31(43)38-25-13-21(17-35-19-25)22-14-28-32(40-41-33(28)37-18-22)30-16-27-26(7-5-8-29(27)39-30)20-11-23(34)15-24(12-20)36-9-10-42(2)3/h5,7-8,11-19,36,39H,4,6,9-10H2,1-3H3,(H,38,43)(H,37,40,41).

What are the key properties of N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide?

N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide has a molecular weight of 576.68 g/mol, XLogP of 6.69, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-indol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]butanamide is sourced from PubChem (CID 137280778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).