1-(2-chloro-4-pyridinyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

C20H12ClF4N3O — CID 46888468

IUPAC1-(2-chloro-4-pyridinyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESOC(c1ccnc(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIInChI=1S/C20H12ClF4N3O/c21-18-10-14(7-8-26-18)19(29,20(23,24)25)13-1-6-17-12(9-13)11-27-28(17)16-4-2-15(22)3-5-16/h1-11,29H
InChIKeyHOMRLSWXGFQYGM-UHFFFAOYSA-N
MW421.78 g/mol
LogP5.01
Rot. Bonds3

About 1-(2-chloro-4-pyridinyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol

1-(2-chloro-4-pyridinyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (PubChem CID 46888468) has the molecular formula C20H12ClF4N3O and a molecular weight of 421.78 g/mol. Its IUPAC name is 1-(2-chloro-4-pyridinyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.

Molecular Properties

Compound Name1-(2-chloro-4-pyridinyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
PubChem CID46888468
Molecular FormulaC20H12ClF4N3O
Molecular Weight421.78 g/mol
Exact Mass421.06
IUPAC Name1-(2-chloro-4-pyridinyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol
SMILESOC(c1ccnc(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F
InChIInChI=1S/C20H12ClF4N3O/c21-18-10-14(7-8-26-18)19(29,20(23,24)25)13-1-6-17-12(9-13)11-27-28(17)16-4-2-15(22)3-5-16/h1-11,29H
InChIKeyHOMRLSWXGFQYGM-UHFFFAOYSA-N
XLogP5.01
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.78
LogP ≤ 55.01
H-Bond Donors ≤ 51
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-chloro-4-pyridinyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The IUPAC name of 1-(2-chloro-4-pyridinyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol (CID 46888468) is 1-(2-chloro-4-pyridinyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol.
What is the SMILES notation for 1-(2-chloro-4-pyridinyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The canonical SMILES for 1-(2-chloro-4-pyridinyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is OC(c1ccnc(Cl)c1)(c1ccc2c(cnn2-c2ccc(F)cc2)c1)C(F)(F)F.
What is the InChIKey of 1-(2-chloro-4-pyridinyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
The InChIKey is HOMRLSWXGFQYGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClF4N3O/c21-18-10-14(7-8-26-18)19(29,20(23,24)25)13-1-6-17-12(9-13)11-27-28(17)16-4-2-15(22)3-5-16/h1-11,29H.
What are the key properties of 1-(2-chloro-4-pyridinyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol?
1-(2-chloro-4-pyridinyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol has a molecular weight of 421.78 g/mol, XLogP of 5.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-pyridinyl)-2,2,2-trifluoro-1-[1-(4-fluorophenyl)indazol-5-yl]ethanol is sourced from PubChem (CID 46888468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).