3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol

C28H20FN5O — CID 121403200

IUPAC3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol
SMILESNc1cccc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1-c1cccnc1
InChIInChI=1S/C28H20FN5O/c29-21-12-19(13-22(35)14-21)28-26-23(30)7-3-9-25(26)34(33-28)16-20-11-17-5-1-2-8-24(17)32-27(20)18-6-4-10-31-15-18/h1-15,35H,16,30H2
InChIKeyOEYQMLMAIQJCNB-UHFFFAOYSA-N
MW461.50 g/mol
LogP5.79
Rot. Bonds4

About 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol

3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol (PubChem CID 121403200) has the molecular formula C28H20FN5O and a molecular weight of 461.50 g/mol. Its IUPAC name is 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol.

Molecular Properties

Compound Name3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol
PubChem CID121403200
Molecular FormulaC28H20FN5O
Molecular Weight461.50 g/mol
Exact Mass461.17
IUPAC Name3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol
SMILESNc1cccc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1-c1cccnc1
InChIInChI=1S/C28H20FN5O/c29-21-12-19(13-22(35)14-21)28-26-23(30)7-3-9-25(26)34(33-28)16-20-11-17-5-1-2-8-24(17)32-27(20)18-6-4-10-31-15-18/h1-15,35H,16,30H2
InChIKeyOEYQMLMAIQJCNB-UHFFFAOYSA-N
XLogP5.79
TPSA89.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.50
LogP ≤ 55.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol?
The IUPAC name of 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol (CID 121403200) is 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol.
What is the SMILES notation for 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol?
The canonical SMILES for 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol is Nc1cccc2c1c(-c1cc(O)cc(F)c1)nn2Cc1cc2ccccc2nc1-c1cccnc1.
What is the InChIKey of 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol?
The InChIKey is OEYQMLMAIQJCNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20FN5O/c29-21-12-19(13-22(35)14-21)28-26-23(30)7-3-9-25(26)34(33-28)16-20-11-17-5-1-2-8-24(17)32-27(20)18-6-4-10-31-15-18/h1-15,35H,16,30H2.
What are the key properties of 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol?
3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol has a molecular weight of 461.50 g/mol, XLogP of 5.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-amino-1-[(2-pyridin-3-ylquinolin-3-yl)methyl]indazol-3-yl]-5-fluorophenol is sourced from PubChem (CID 121403200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).