1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol

C32H32FN7O2 — CID 137302922

About 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol

1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol (PubChem CID 137302922) has the molecular formula C32H32FN7O2 and a molecular weight of 565.65 g/mol. Its IUPAC name is 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol
• PubChem CID: 137302922
• Molecular Formula: C32H32FN7O2
• Molecular Weight: 565.65 g/mol
• Exact Mass: 565.26
• IUPAC Name: 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol
• SMILES: CCC(O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)ccnc5[nH]4)c3c2)c1
• InChI: InChI=1S/C32H32FN7O2/c1-4-30(41)36-23-12-21(17-34-18-23)19-5-6-28-27(14-19)31(39-38-28)29-16-26-25(7-8-35-32(26)37-29)20-11-22(33)15-24(13-20)42-10-9-40(2)3/h5-8,11-18,30,36,41H,4,9-10H2,1-3H3,(H,35,37)(H,38,39)
• InChIKey: OJXLAANPDPOULG-UHFFFAOYSA-N
• XLogP: 6.05
• TPSA: 114.98 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.65
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol?

The IUPAC name of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol (CID 137302922) is 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol.

What is the SMILES notation for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol?

The canonical SMILES for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol is CCC(O)Nc1cncc(-c2ccc3[nH]nc(-c4cc5c(-c6cc(F)cc(OCCN(C)C)c6)ccnc5[nH]4)c3c2)c1.

What is the InChIKey of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol?

The InChIKey is OJXLAANPDPOULG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN7O2/c1-4-30(41)36-23-12-21(17-34-18-23)19-5-6-28-27(14-19)31(39-38-28)29-16-26-25(7-8-35-32(26)37-29)20-11-22(33)15-24(13-20)42-10-9-40(2)3/h5-8,11-18,30,36,41H,4,9-10H2,1-3H3,(H,35,37)(H,38,39).

What are the key properties of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol?

1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol has a molecular weight of 565.65 g/mol, XLogP of 6.05, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethoxy]-5-fluorophenyl]-1H-pyrrolo[2,3-b]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 137302922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).