1-[2-[[6-chloro-5-(7-fluoro-3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol

C21H18ClFN4O — CID 150573617

IUPAC1-[2-[[6-chloro-5-(7-fluoro-3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol
SMILESCc1[nH]nc2c(F)cc(-c3cc(Nc4ccccc4C(C)O)cnc3Cl)cc12
InChIInChI=1S/C21H18ClFN4O/c1-11-16-7-13(8-18(23)20(16)27-26-11)17-9-14(10-24-21(17)22)25-19-6-4-3-5-15(19)12(2)28/h3-10,12,25,28H,1-2H3,(H,26,27)
InChIKeyIMIUWMHIHLFOPD-UHFFFAOYSA-N
MW396.85 g/mol
LogP5.52
Rot. Bonds4

About 1-[2-[[6-chloro-5-(7-fluoro-3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol

1-[2-[[6-chloro-5-(7-fluoro-3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol (PubChem CID 150573617) has the molecular formula C21H18ClFN4O and a molecular weight of 396.85 g/mol. Its IUPAC name is 1-[2-[[6-chloro-5-(7-fluoro-3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-[[6-chloro-5-(7-fluoro-3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol
PubChem CID150573617
Molecular FormulaC21H18ClFN4O
Molecular Weight396.85 g/mol
Exact Mass396.12
IUPAC Name1-[2-[[6-chloro-5-(7-fluoro-3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol
SMILESCc1[nH]nc2c(F)cc(-c3cc(Nc4ccccc4C(C)O)cnc3Cl)cc12
InChIInChI=1S/C21H18ClFN4O/c1-11-16-7-13(8-18(23)20(16)27-26-11)17-9-14(10-24-21(17)22)25-19-6-4-3-5-15(19)12(2)28/h3-10,12,25,28H,1-2H3,(H,26,27)
InChIKeyIMIUWMHIHLFOPD-UHFFFAOYSA-N
XLogP5.52
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.85
LogP ≤ 55.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[[6-chloro-5-(7-fluoro-3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol?
The IUPAC name of 1-[2-[[6-chloro-5-(7-fluoro-3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol (CID 150573617) is 1-[2-[[6-chloro-5-(7-fluoro-3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol.
What is the SMILES notation for 1-[2-[[6-chloro-5-(7-fluoro-3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol?
The canonical SMILES for 1-[2-[[6-chloro-5-(7-fluoro-3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol is Cc1[nH]nc2c(F)cc(-c3cc(Nc4ccccc4C(C)O)cnc3Cl)cc12.
What is the InChIKey of 1-[2-[[6-chloro-5-(7-fluoro-3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol?
The InChIKey is IMIUWMHIHLFOPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClFN4O/c1-11-16-7-13(8-18(23)20(16)27-26-11)17-9-14(10-24-21(17)22)25-19-6-4-3-5-15(19)12(2)28/h3-10,12,25,28H,1-2H3,(H,26,27).
What are the key properties of 1-[2-[[6-chloro-5-(7-fluoro-3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol?
1-[2-[[6-chloro-5-(7-fluoro-3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol has a molecular weight of 396.85 g/mol, XLogP of 5.52, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[6-chloro-5-(7-fluoro-3-methyl-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol is sourced from PubChem (CID 150573617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).