N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-fluoro-1-benzofuran-2-yl)formamide

C30H25FN6O2 — CID 57105625

IUPACN-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-fluoro-1-benzofuran-2-yl)formamide
SMILESCCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C30H25FN6O2/c1-2-36-27(21-6-9-25(10-7-21)35-14-13-32-19-35)18-34-30(36)26(17-24-5-3-4-12-33-24)37(20-38)29-16-22-15-23(31)8-11-28(22)39-29/h3-16,18-20,26H,2,17H2,1H3
InChIKeyQLELIWWURPUBSH-UHFFFAOYSA-N
MW520.57 g/mol
LogP5.98
Rot. Bonds9

About N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-fluoro-1-benzofuran-2-yl)formamide

N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-fluoro-1-benzofuran-2-yl)formamide (PubChem CID 57105625) has the molecular formula C30H25FN6O2 and a molecular weight of 520.57 g/mol. Its IUPAC name is N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-fluoro-1-benzofuran-2-yl)formamide.

Molecular Properties

Compound NameN-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-fluoro-1-benzofuran-2-yl)formamide
PubChem CID57105625
Molecular FormulaC30H25FN6O2
Molecular Weight520.57 g/mol
Exact Mass520.20
IUPAC NameN-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-fluoro-1-benzofuran-2-yl)formamide
SMILESCCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(F)ccc2o1
InChIInChI=1S/C30H25FN6O2/c1-2-36-27(21-6-9-25(10-7-21)35-14-13-32-19-35)18-34-30(36)26(17-24-5-3-4-12-33-24)37(20-38)29-16-22-15-23(31)8-11-28(22)39-29/h3-16,18-20,26H,2,17H2,1H3
InChIKeyQLELIWWURPUBSH-UHFFFAOYSA-N
XLogP5.98
TPSA81.98 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.57
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-fluoro-1-benzofuran-2-yl)formamide?
The IUPAC name of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-fluoro-1-benzofuran-2-yl)formamide (CID 57105625) is N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-fluoro-1-benzofuran-2-yl)formamide.
What is the SMILES notation for N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-fluoro-1-benzofuran-2-yl)formamide?
The canonical SMILES for N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-fluoro-1-benzofuran-2-yl)formamide is CCn1c(-c2ccc(-n3ccnc3)cc2)cnc1C(Cc1ccccn1)N(C=O)c1cc2cc(F)ccc2o1.
What is the InChIKey of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-fluoro-1-benzofuran-2-yl)formamide?
The InChIKey is QLELIWWURPUBSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25FN6O2/c1-2-36-27(21-6-9-25(10-7-21)35-14-13-32-19-35)18-34-30(36)26(17-24-5-3-4-12-33-24)37(20-38)29-16-22-15-23(31)8-11-28(22)39-29/h3-16,18-20,26H,2,17H2,1H3.
What are the key properties of N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-fluoro-1-benzofuran-2-yl)formamide?
N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-fluoro-1-benzofuran-2-yl)formamide has a molecular weight of 520.57 g/mol, XLogP of 5.98, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-ethyl-5-(4-imidazol-1-ylphenyl)imidazol-2-yl]-2-pyridin-2-ylethyl]-N-(5-fluoro-1-benzofuran-2-yl)formamide is sourced from PubChem (CID 57105625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).