2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol

C16H16F2N4O2 — CID 170434009

IUPAC2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cc(C(O)CN=[N+]=[N-])nc(-c2ccc(F)cc2)c1F
InChIInChI=1S/C16H16F2N4O2/c1-16(2,24)11-7-12(13(23)8-20-22-19)21-15(14(11)18)9-3-5-10(17)6-4-9/h3-7,13,23-24H,8H2,1-2H3
InChIKeyHUMJRVXKIRVPIE-UHFFFAOYSA-N
MW334.33 g/mol
LogP3.60
Rot. Bonds5

About 2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol

2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol (PubChem CID 170434009) has the molecular formula C16H16F2N4O2 and a molecular weight of 334.33 g/mol. Its IUPAC name is 2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol.

Molecular Properties

Compound Name2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
PubChem CID170434009
Molecular FormulaC16H16F2N4O2
Molecular Weight334.33 g/mol
Exact Mass334.12
IUPAC Name2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol
SMILESCC(C)(O)c1cc(C(O)CN=[N+]=[N-])nc(-c2ccc(F)cc2)c1F
InChIInChI=1S/C16H16F2N4O2/c1-16(2,24)11-7-12(13(23)8-20-22-19)21-15(14(11)18)9-3-5-10(17)6-4-9/h3-7,13,23-24H,8H2,1-2H3
InChIKeyHUMJRVXKIRVPIE-UHFFFAOYSA-N
XLogP3.60
TPSA102.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.33
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

alpha-Mono-n-butylaminomethyl-2-p-trifluoromethylphenyl-6-p-trifluoromethylstyryl-4-pyridinemethanol
CID 5379854
alpha-(2-(Dibutylamino)ethyl)-2,6-bis(4-(trifluoromethyl)phenyl)-4-pyridinemethanol
CID 432277
2-(Heptan-4-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-4-yl]ethanol
CID 432281
(4-methylphenyl)-(6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridin-2-yl)methanol
CID 10355630
1-(6,7,8,9-tetrahydro-3-methyl-5H-cyclohepta[b]pyrid-2-yl)-1-phenylmethanol
CID 10378303
1-(4-Trifluoromethylphenyl)-1-(6,7,8,9-tetrahydro-3-methyl-5H-cyclohepta[b]pyrid-2-yl)methanol
CID 10382295
2-(Butylamino)-1-[2-(trifluoromethyl)-6-[2-(trifluoromethyl)phenyl]pyridin-4-yl]ethanol
CID 54020553
2-(Dibutylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-4-yl]ethanol
CID 90669382
2-(Butylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-4-yl]ethanol
CID 90669383
2-(Pentan-3-ylamino)-1-[2-(trifluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyridin-4-yl]ethanol
CID 90669384
WR 148946
CID 155135
1-[2,6-Bis[4-(trifluoromethyl)phenyl]-4-pyridinyl]-2-(butylamino)ethanol
CID 432272

Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol?
The IUPAC name of 2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol (CID 170434009) is 2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol.
What is the SMILES notation for 2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol?
The canonical SMILES for 2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol is CC(C)(O)c1cc(C(O)CN=[N+]=[N-])nc(-c2ccc(F)cc2)c1F.
What is the InChIKey of 2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol?
The InChIKey is HUMJRVXKIRVPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2N4O2/c1-16(2,24)11-7-12(13(23)8-20-22-19)21-15(14(11)18)9-3-5-10(17)6-4-9/h3-7,13,23-24H,8H2,1-2H3.
What are the key properties of 2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol?
2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol has a molecular weight of 334.33 g/mol, XLogP of 3.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-azido-1-hydroxyethyl)-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]propan-2-ol is sourced from PubChem (CID 170434009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).