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

C20H16ClFN4O — CID 151526420

IUPAC1-[2-[[6-chloro-5-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol
SMILESCC(O)c1ccccc1Nc1cnc(Cl)c(-c2ccc3n[nH]c(F)c3c2)c1
InChIInChI=1S/C20H16ClFN4O/c1-11(27)14-4-2-3-5-17(14)24-13-9-15(19(21)23-10-13)12-6-7-18-16(8-12)20(22)26-25-18/h2-11,24,27H,1H3,(H,25,26)
InChIKeyPVNYKLMGWHIBBF-UHFFFAOYSA-N
MW382.83 g/mol
LogP5.21
Rot. Bonds4

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

1-[2-[[6-chloro-5-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol (PubChem CID 151526420) has the molecular formula C20H16ClFN4O and a molecular weight of 382.83 g/mol. Its IUPAC name is 1-[2-[[6-chloro-5-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol.

Molecular Properties

Compound Name1-[2-[[6-chloro-5-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol
PubChem CID151526420
Molecular FormulaC20H16ClFN4O
Molecular Weight382.83 g/mol
Exact Mass382.10
IUPAC Name1-[2-[[6-chloro-5-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol
SMILESCC(O)c1ccccc1Nc1cnc(Cl)c(-c2ccc3n[nH]c(F)c3c2)c1
InChIInChI=1S/C20H16ClFN4O/c1-11(27)14-4-2-3-5-17(14)24-13-9-15(19(21)23-10-13)12-6-7-18-16(8-12)20(22)26-25-18/h2-11,24,27H,1H3,(H,25,26)
InChIKeyPVNYKLMGWHIBBF-UHFFFAOYSA-N
XLogP5.21
TPSA73.83 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.83
LogP ≤ 55.21
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-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol?
The IUPAC name of 1-[2-[[6-chloro-5-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol (CID 151526420) is 1-[2-[[6-chloro-5-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol.
What is the SMILES notation for 1-[2-[[6-chloro-5-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol?
The canonical SMILES for 1-[2-[[6-chloro-5-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol is CC(O)c1ccccc1Nc1cnc(Cl)c(-c2ccc3n[nH]c(F)c3c2)c1.
What is the InChIKey of 1-[2-[[6-chloro-5-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol?
The InChIKey is PVNYKLMGWHIBBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClFN4O/c1-11(27)14-4-2-3-5-17(14)24-13-9-15(19(21)23-10-13)12-6-7-18-16(8-12)20(22)26-25-18/h2-11,24,27H,1H3,(H,25,26).
What are the key properties of 1-[2-[[6-chloro-5-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol?
1-[2-[[6-chloro-5-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol has a molecular weight of 382.83 g/mol, XLogP of 5.21, 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-(3-fluoro-2H-indazol-5-yl)-3-pyridinyl]amino]phenyl]ethanol is sourced from PubChem (CID 151526420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).