1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-phenylmethoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea

C27H23FN6O2 — CID 11576642

IUPAC1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-phenylmethoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cncc(OCc4ccccc4)c3)cc2[nH]1
InChIInChI=1S/C27H23FN6O2/c1-2-30-27(35)34-26-32-23-13-18(12-21(25(23)33-26)24-22(28)9-6-10-31-24)19-11-20(15-29-14-19)36-16-17-7-4-3-5-8-17/h3-15H,2,16H2,1H3,(H3,30,32,33,34,35)
InChIKeyFXKOFKBQOIGJOK-UHFFFAOYSA-N
MW482.52 g/mol
LogP5.55
Rot. Bonds7

About 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-phenylmethoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-phenylmethoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea (PubChem CID 11576642) has the molecular formula C27H23FN6O2 and a molecular weight of 482.52 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-phenylmethoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-phenylmethoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea
PubChem CID11576642
Molecular FormulaC27H23FN6O2
Molecular Weight482.52 g/mol
Exact Mass482.19
IUPAC Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-phenylmethoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cncc(OCc4ccccc4)c3)cc2[nH]1
InChIInChI=1S/C27H23FN6O2/c1-2-30-27(35)34-26-32-23-13-18(12-21(25(23)33-26)24-22(28)9-6-10-31-24)19-11-20(15-29-14-19)36-16-17-7-4-3-5-8-17/h3-15H,2,16H2,1H3,(H3,30,32,33,34,35)
InChIKeyFXKOFKBQOIGJOK-UHFFFAOYSA-N
XLogP5.55
TPSA104.82 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-phenylmethoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-phenylmethoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea (CID 11576642) is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-phenylmethoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-phenylmethoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-phenylmethoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3cncc(OCc4ccccc4)c3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-phenylmethoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea?
The InChIKey is FXKOFKBQOIGJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN6O2/c1-2-30-27(35)34-26-32-23-13-18(12-21(25(23)33-26)24-22(28)9-6-10-31-24)19-11-20(15-29-14-19)36-16-17-7-4-3-5-8-17/h3-15H,2,16H2,1H3,(H3,30,32,33,34,35).
What are the key properties of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-phenylmethoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-phenylmethoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea has a molecular weight of 482.52 g/mol, XLogP of 5.55, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(5-phenylmethoxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11576642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).