1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol

C32H32FN9O2 — CID 137216007

IUPAC1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol
SMILESCCC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1
InChIInChI=1S/C32H32FN9O2/c1-2-27(43)37-23-12-20(16-34-18-23)21-14-26-29(40-41-30(26)36-17-21)32-38-28-25(5-6-35-31(28)39-32)19-11-22(33)15-24(13-19)44-10-9-42-7-3-4-8-42/h5-6,11-18,27,37,43H,2-4,7-10H2,1H3,(H,35,38,39)(H,36,40,41)
InChIKeyLAHZCERFDKYCAT-UHFFFAOYSA-N
MW593.67 g/mol
LogP5.38
Rot. Bonds10

About 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol

1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol (PubChem CID 137216007) has the molecular formula C32H32FN9O2 and a molecular weight of 593.67 g/mol. Its IUPAC name is 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol.

Molecular Properties

Compound Name1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol
PubChem CID137216007
Molecular FormulaC32H32FN9O2
Molecular Weight593.67 g/mol
Exact Mass593.27
IUPAC Name1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol
SMILESCCC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1
InChIInChI=1S/C32H32FN9O2/c1-2-27(43)37-23-12-20(16-34-18-23)21-14-26-29(40-41-30(26)36-17-21)32-38-28-25(5-6-35-31(28)39-32)19-11-22(33)15-24(13-19)44-10-9-42-7-3-4-8-42/h5-6,11-18,27,37,43H,2-4,7-10H2,1H3,(H,35,38,39)(H,36,40,41)
InChIKeyLAHZCERFDKYCAT-UHFFFAOYSA-N
XLogP5.38
TPSA140.76 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?
The IUPAC name of 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol (CID 137216007) is 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol.
What is the SMILES notation for 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?
The canonical SMILES for 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol is CCC(O)Nc1cncc(-c2cnc3n[nH]c(-c4nc5nccc(-c6cc(F)cc(OCCN7CCCC7)c6)c5[nH]4)c3c2)c1.
What is the InChIKey of 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?
The InChIKey is LAHZCERFDKYCAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32FN9O2/c1-2-27(43)37-23-12-20(16-34-18-23)21-14-26-29(40-41-30(26)36-17-21)32-38-28-25(5-6-35-31(28)39-32)19-11-22(33)15-24(13-19)44-10-9-42-7-3-4-8-42/h5-6,11-18,27,37,43H,2-4,7-10H2,1H3,(H,35,38,39)(H,36,40,41).
What are the key properties of 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol?
1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol has a molecular weight of 593.67 g/mol, XLogP of 5.38, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[5-[3-[7-[3-fluoro-5-(2-pyrrolidin-1-ylethoxy)phenyl]-1H-imidazo[4,5-b]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]amino]propan-1-ol is sourced from PubChem (CID 137216007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).