4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide

C20H14BrFN4O3 — CID 91251699

IUPAC4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(COc2ccc3oc(Nc4ccc(Br)c(F)c4)nc3c2)ccn1
InChIInChI=1S/C20H14BrFN4O3/c21-14-3-1-12(8-15(14)22)25-20-26-16-9-13(2-4-18(16)29-20)28-10-11-5-6-24-17(7-11)19(23)27/h1-9H,10H2,(H2,23,27)(H,25,26)
InChIKeyPLXDFFYAMYADTB-UHFFFAOYSA-N
MW457.26 g/mol
LogP4.55
Rot. Bonds6

About 4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide

4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide (PubChem CID 91251699) has the molecular formula C20H14BrFN4O3 and a molecular weight of 457.26 g/mol. Its IUPAC name is 4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide.

Molecular Properties

Compound Name4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide
PubChem CID91251699
Molecular FormulaC20H14BrFN4O3
Molecular Weight457.26 g/mol
Exact Mass456.02
IUPAC Name4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide
SMILESNC(=O)c1cc(COc2ccc3oc(Nc4ccc(Br)c(F)c4)nc3c2)ccn1
InChIInChI=1S/C20H14BrFN4O3/c21-14-3-1-12(8-15(14)22)25-20-26-16-9-13(2-4-18(16)29-20)28-10-11-5-6-24-17(7-11)19(23)27/h1-9H,10H2,(H2,23,27)(H,25,26)
InChIKeyPLXDFFYAMYADTB-UHFFFAOYSA-N
XLogP4.55
TPSA103.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.26
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide 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 4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide?
The IUPAC name of 4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide (CID 91251699) is 4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide.
What is the SMILES notation for 4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide?
The canonical SMILES for 4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide is NC(=O)c1cc(COc2ccc3oc(Nc4ccc(Br)c(F)c4)nc3c2)ccn1.
What is the InChIKey of 4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide?
The InChIKey is PLXDFFYAMYADTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrFN4O3/c21-14-3-1-12(8-15(14)22)25-20-26-16-9-13(2-4-18(16)29-20)28-10-11-5-6-24-17(7-11)19(23)27/h1-9H,10H2,(H2,23,27)(H,25,26).
What are the key properties of 4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide?
4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide has a molecular weight of 457.26 g/mol, XLogP of 4.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(4-bromo-3-fluoroanilino)-1,3-benzoxazol-5-yl]oxymethyl]pyridine-2-carboxamide is sourced from PubChem (CID 91251699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).