1-[[5-[3-[7-[3-[(dimethylamino)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol

C31H31FN8O — CID 137300349

About 1-[[5-[3-[7-[3-[(dimethylamino)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol

1-[[5-[3-[7-[3-[(dimethylamino)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol (PubChem CID 137300349) has the molecular formula C31H31FN8O and a molecular weight of 550.64 g/mol. Its IUPAC name is 1-[[5-[3-[7-[3-[(dimethylamino)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol.

Molecular Properties

• Compound Name: 1-[[5-[3-[7-[3-[(dimethylamino)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol
• PubChem CID: 137300349
• Molecular Formula: C31H31FN8O
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.26
• IUPAC Name: 1-[[5-[3-[7-[3-[(dimethylamino)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol
• SMILES: CC(C)C(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CN(C)C)c6)cncc5[nH]4)c3c2)c1
• InChI: InChI=1S/C31H31FN8O/c1-17(2)31(41)35-23-10-21(12-33-13-23)19-5-6-26-24(11-19)29(39-38-26)30-36-27-15-34-14-25(28(27)37-30)20-7-18(16-40(3)4)8-22(32)9-20/h5-15,17,31,35,41H,16H2,1-4H3,(H,36,37)(H,38,39)
• InChIKey: GADJLDIQMGRZOG-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 118.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	5.82
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-[7-[3-[(dimethylamino)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol?

The IUPAC name of 1-[[5-[3-[7-[3-[(dimethylamino)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol (CID 137300349) is 1-[[5-[3-[7-[3-[(dimethylamino)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol.

What is the SMILES notation for 1-[[5-[3-[7-[3-[(dimethylamino)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol?

The canonical SMILES for 1-[[5-[3-[7-[3-[(dimethylamino)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol is CC(C)C(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(CN(C)C)c6)cncc5[nH]4)c3c2)c1.

What is the InChIKey of 1-[[5-[3-[7-[3-[(dimethylamino)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol?

The InChIKey is GADJLDIQMGRZOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31FN8O/c1-17(2)31(41)35-23-10-21(12-33-13-23)19-5-6-26-24(11-19)29(39-38-26)30-36-27-15-34-14-25(28(27)37-30)20-7-18(16-40(3)4)8-22(32)9-20/h5-15,17,31,35,41H,16H2,1-4H3,(H,36,37)(H,38,39).

What are the key properties of 1-[[5-[3-[7-[3-[(dimethylamino)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol?

1-[[5-[3-[7-[3-[(dimethylamino)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol has a molecular weight of 550.64 g/mol, XLogP of 5.82, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[3-[7-[3-[(dimethylamino)methyl]-5-fluorophenyl]-3H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]-2-methylpropan-1-ol is sourced from PubChem (CID 137300349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).