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

C25H20FN7O2 — CID 11583607

IUPAC1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(6-pyridin-3-yloxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(Oc4cccnc4)nc3)cc2[nH]1
InChIInChI=1S/C25H20FN7O2/c1-2-28-25(34)33-24-31-20-12-16(11-18(23(20)32-24)22-19(26)6-4-10-29-22)15-7-8-21(30-13-15)35-17-5-3-9-27-14-17/h3-14H,2H2,1H3,(H3,28,31,32,33,34)
InChIKeyPVWYPTDLDMXNQQ-UHFFFAOYSA-N
MW469.48 g/mol
LogP5.15
Rot. Bonds6

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

1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(6-pyridin-3-yloxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea (PubChem CID 11583607) has the molecular formula C25H20FN7O2 and a molecular weight of 469.48 g/mol. Its IUPAC name is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(6-pyridin-3-yloxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(6-pyridin-3-yloxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea
PubChem CID11583607
Molecular FormulaC25H20FN7O2
Molecular Weight469.48 g/mol
Exact Mass469.17
IUPAC Name1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(6-pyridin-3-yloxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(Oc4cccnc4)nc3)cc2[nH]1
InChIInChI=1S/C25H20FN7O2/c1-2-28-25(34)33-24-31-20-12-16(11-18(23(20)32-24)22-19(26)6-4-10-29-22)15-7-8-21(30-13-15)35-17-5-3-9-27-14-17/h3-14H,2H2,1H3,(H3,28,31,32,33,34)
InChIKeyPVWYPTDLDMXNQQ-UHFFFAOYSA-N
XLogP5.15
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.48
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(6-pyridin-3-yloxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(6-pyridin-3-yloxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea (CID 11583607) is 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(6-pyridin-3-yloxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(6-pyridin-3-yloxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(6-pyridin-3-yloxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-c3ncccc3F)cc(-c3ccc(Oc4cccnc4)nc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(6-pyridin-3-yloxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea?
The InChIKey is PVWYPTDLDMXNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20FN7O2/c1-2-28-25(34)33-24-31-20-12-16(11-18(23(20)32-24)22-19(26)6-4-10-29-22)15-7-8-21(30-13-15)35-17-5-3-9-27-14-17/h3-14H,2H2,1H3,(H3,28,31,32,33,34).
What are the key properties of 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(6-pyridin-3-yloxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(6-pyridin-3-yloxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea has a molecular weight of 469.48 g/mol, XLogP of 5.15, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-(3-fluoro-2-pyridinyl)-6-(6-pyridin-3-yloxy-3-pyridinyl)-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 11583607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).