2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol

C14H13ClFN3O4 — CID 87408027

IUPAC2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(Cl)nc1NC(CO)(CO)c1ccc(F)cc1
InChIInChI=1S/C14H13ClFN3O4/c15-12-6-5-11(19(22)23)13(17-12)18-14(7-20,8-21)9-1-3-10(16)4-2-9/h1-6,20-21H,7-8H2,(H,17,18)
InChIKeyLXIUMPFDACFIMA-UHFFFAOYSA-N
MW341.73 g/mol
LogP2.07
Rot. Bonds6

About 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol

2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol (PubChem CID 87408027) has the molecular formula C14H13ClFN3O4 and a molecular weight of 341.73 g/mol. Its IUPAC name is 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol.

Molecular Properties

Compound Name2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol
PubChem CID87408027
Molecular FormulaC14H13ClFN3O4
Molecular Weight341.73 g/mol
Exact Mass341.06
IUPAC Name2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol
SMILESO=[N+]([O-])c1ccc(Cl)nc1NC(CO)(CO)c1ccc(F)cc1
InChIInChI=1S/C14H13ClFN3O4/c15-12-6-5-11(19(22)23)13(17-12)18-14(7-20,8-21)9-1-3-10(16)4-2-9/h1-6,20-21H,7-8H2,(H,17,18)
InChIKeyLXIUMPFDACFIMA-UHFFFAOYSA-N
XLogP2.07
TPSA108.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.73
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol?
The IUPAC name of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol (CID 87408027) is 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol.
What is the SMILES notation for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol?
The canonical SMILES for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol is O=[N+]([O-])c1ccc(Cl)nc1NC(CO)(CO)c1ccc(F)cc1.
What is the InChIKey of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol?
The InChIKey is LXIUMPFDACFIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClFN3O4/c15-12-6-5-11(19(22)23)13(17-12)18-14(7-20,8-21)9-1-3-10(16)4-2-9/h1-6,20-21H,7-8H2,(H,17,18).
What are the key properties of 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol?
2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol has a molecular weight of 341.73 g/mol, XLogP of 2.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-nitro-2-pyridinyl)amino]-2-(4-fluorophenyl)propane-1,3-diol is sourced from PubChem (CID 87408027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).