N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2-methylphenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide

C28H27FN6O2 — CID 166083874

IUPACN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2-methylphenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1-c1ccc2nc(CCNCCc3nc(C(=O)NCc4ncccc4F)co3)[nH]c2c1
InChIInChI=1S/C28H27FN6O2/c1-18-5-2-3-6-20(18)19-8-9-22-23(15-19)34-26(33-22)10-13-30-14-11-27-35-25(17-37-27)28(36)32-16-24-21(29)7-4-12-31-24/h2-9,12,15,17,30H,10-11,13-14,16H2,1H3,(H,32,36)(H,33,34)
InChIKeyVXMCHZKBJZGVRW-UHFFFAOYSA-N
MW498.56 g/mol
LogP4.37
Rot. Bonds10

About N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2-methylphenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide

N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2-methylphenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide (PubChem CID 166083874) has the molecular formula C28H27FN6O2 and a molecular weight of 498.56 g/mol. Its IUPAC name is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2-methylphenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2-methylphenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
PubChem CID166083874
Molecular FormulaC28H27FN6O2
Molecular Weight498.56 g/mol
Exact Mass498.22
IUPAC NameN-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2-methylphenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide
SMILESCc1ccccc1-c1ccc2nc(CCNCCc3nc(C(=O)NCc4ncccc4F)co3)[nH]c2c1
InChIInChI=1S/C28H27FN6O2/c1-18-5-2-3-6-20(18)19-8-9-22-23(15-19)34-26(33-22)10-13-30-14-11-27-35-25(17-37-27)28(36)32-16-24-21(29)7-4-12-31-24/h2-9,12,15,17,30H,10-11,13-14,16H2,1H3,(H,32,36)(H,33,34)
InChIKeyVXMCHZKBJZGVRW-UHFFFAOYSA-N
XLogP4.37
TPSA108.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.56
LogP ≤ 54.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2-methylphenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?
The IUPAC name of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2-methylphenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide (CID 166083874) is N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2-methylphenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2-methylphenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2-methylphenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide is Cc1ccccc1-c1ccc2nc(CCNCCc3nc(C(=O)NCc4ncccc4F)co3)[nH]c2c1.
What is the InChIKey of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2-methylphenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?
The InChIKey is VXMCHZKBJZGVRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27FN6O2/c1-18-5-2-3-6-20(18)19-8-9-22-23(15-19)34-26(33-22)10-13-30-14-11-27-35-25(17-37-27)28(36)32-16-24-21(29)7-4-12-31-24/h2-9,12,15,17,30H,10-11,13-14,16H2,1H3,(H,32,36)(H,33,34).
What are the key properties of N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2-methylphenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide?
N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2-methylphenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide has a molecular weight of 498.56 g/mol, XLogP of 4.37, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-fluoro-2-pyridinyl)methyl]-2-[2-[2-[6-(2-methylphenyl)-1H-benzimidazol-2-yl]ethylamino]ethyl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166083874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).