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

C33H36FN9O — CID 137284245

IUPAC1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol
SMILESCCCCC(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C33H36FN9O/c1-4-5-6-29(44)38-25-15-22(18-35-19-25)20-7-8-27-26(16-20)31(42-41-27)33-39-28-9-10-37-30(32(28)40-33)21-13-23(34)17-24(14-21)36-11-12-43(2)3/h7-10,13-19,29,36,38,44H,4-6,11-12H2,1-3H3,(H,39,40)(H,41,42)
InChIKeyOXKJYEINLUAKNU-UHFFFAOYSA-N
MW593.71 g/mol
LogP6.26
Rot. Bonds12

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

1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol (PubChem CID 137284245) has the molecular formula C33H36FN9O and a molecular weight of 593.71 g/mol. Its IUPAC name is 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol.

Molecular Properties

Compound Name1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol
PubChem CID137284245
Molecular FormulaC33H36FN9O
Molecular Weight593.71 g/mol
Exact Mass593.30
IUPAC Name1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol
SMILESCCCCC(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)nccc5[nH]4)c3c2)c1
InChIInChI=1S/C33H36FN9O/c1-4-5-6-29(44)38-25-15-22(18-35-19-25)20-7-8-27-26(16-20)31(42-41-27)33-39-28-9-10-37-30(32(28)40-33)21-13-23(34)17-24(14-21)36-11-12-43(2)3/h7-10,13-19,29,36,38,44H,4-6,11-12H2,1-3H3,(H,39,40)(H,41,42)
InChIKeyOXKJYEINLUAKNU-UHFFFAOYSA-N
XLogP6.26
TPSA130.67 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.71
LogP ≤ 56.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol?
The IUPAC name of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol (CID 137284245) is 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol.
What is the SMILES notation for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol?
The canonical SMILES for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol is CCCCC(O)Nc1cncc(-c2ccc3[nH]nc(-c4nc5c(-c6cc(F)cc(NCCN(C)C)c6)nccc5[nH]4)c3c2)c1.
What is the InChIKey of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol?
The InChIKey is OXKJYEINLUAKNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN9O/c1-4-5-6-29(44)38-25-15-22(18-35-19-25)20-7-8-27-26(16-20)31(42-41-27)33-39-28-9-10-37-30(32(28)40-33)21-13-23(34)17-24(14-21)36-11-12-43(2)3/h7-10,13-19,29,36,38,44H,4-6,11-12H2,1-3H3,(H,39,40)(H,41,42).
What are the key properties of 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol?
1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol has a molecular weight of 593.71 g/mol, XLogP of 6.26, 12 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-imidazo[4,5-c]pyridin-2-yl]-1H-indazol-5-yl]-3-pyridinyl]amino]pentan-1-ol is sourced from PubChem (CID 137284245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).