N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide

C26H20ClFN6O3 — CID 157414656

IUPACN-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide
SMILESCC(F)(Oc1ccccc1)C(=O)Nc1cccc(COc2nc3ccccc3n2-c2ncncc2Cl)n1
InChIInChI=1S/C26H20ClFN6O3/c1-26(28,37-18-9-3-2-4-10-18)24(35)33-22-13-7-8-17(31-22)15-36-25-32-20-11-5-6-12-21(20)34(25)23-19(27)14-29-16-30-23/h2-14,16H,15H2,1H3,(H,31,33,35)
InChIKeyWQZHQRJUNGFUKR-UHFFFAOYSA-N
MW518.94 g/mol
LogP5.15
Rot. Bonds8

About N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide

N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide (PubChem CID 157414656) has the molecular formula C26H20ClFN6O3 and a molecular weight of 518.94 g/mol. Its IUPAC name is N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide.

Molecular Properties

Compound NameN-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide
PubChem CID157414656
Molecular FormulaC26H20ClFN6O3
Molecular Weight518.94 g/mol
Exact Mass518.13
IUPAC NameN-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide
SMILESCC(F)(Oc1ccccc1)C(=O)Nc1cccc(COc2nc3ccccc3n2-c2ncncc2Cl)n1
InChIInChI=1S/C26H20ClFN6O3/c1-26(28,37-18-9-3-2-4-10-18)24(35)33-22-13-7-8-17(31-22)15-36-25-32-20-11-5-6-12-21(20)34(25)23-19(27)14-29-16-30-23/h2-14,16H,15H2,1H3,(H,31,33,35)
InChIKeyWQZHQRJUNGFUKR-UHFFFAOYSA-N
XLogP5.15
TPSA104.05 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.94
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide?
The IUPAC name of N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide (CID 157414656) is N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide.
What is the SMILES notation for N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide?
The canonical SMILES for N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide is CC(F)(Oc1ccccc1)C(=O)Nc1cccc(COc2nc3ccccc3n2-c2ncncc2Cl)n1.
What is the InChIKey of N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide?
The InChIKey is WQZHQRJUNGFUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClFN6O3/c1-26(28,37-18-9-3-2-4-10-18)24(35)33-22-13-7-8-17(31-22)15-36-25-32-20-11-5-6-12-21(20)34(25)23-19(27)14-29-16-30-23/h2-14,16H,15H2,1H3,(H,31,33,35).
What are the key properties of N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide?
N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide has a molecular weight of 518.94 g/mol, XLogP of 5.15, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[[1-(5-chloropyrimidin-4-yl)benzimidazol-2-yl]oxymethyl]-2-pyridinyl]-2-fluoro-2-phenoxypropanamide is sourced from PubChem (CID 157414656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).