1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea

C21H15F5N6O3 — CID 71488172

IUPAC1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3ccc4c(c3)OC(F)(F)C(F)(F)O4)cc2[nH]1
InChIInChI=1S/C21H15F5N6O3/c1-2-27-19(33)31-18-29-12-9-11(15(22)17(16(12)30-18)32-7-3-6-28-32)10-4-5-13-14(8-10)35-21(25,26)20(23,24)34-13/h3-9H,2H2,1H3,(H3,27,29,30,31,33)
InChIKeyJBMINXRUQRSODC-UHFFFAOYSA-N
MW494.38 g/mol
LogP4.65
Rot. Bonds4

About 1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea

1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea (PubChem CID 71488172) has the molecular formula C21H15F5N6O3 and a molecular weight of 494.38 g/mol. Its IUPAC name is 1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
PubChem CID71488172
Molecular FormulaC21H15F5N6O3
Molecular Weight494.38 g/mol
Exact Mass494.11
IUPAC Name1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3ccc4c(c3)OC(F)(F)C(F)(F)O4)cc2[nH]1
InChIInChI=1S/C21H15F5N6O3/c1-2-27-19(33)31-18-29-12-9-11(15(22)17(16(12)30-18)32-7-3-6-28-32)10-4-5-13-14(8-10)35-21(25,26)20(23,24)34-13/h3-9H,2H2,1H3,(H3,27,29,30,31,33)
InChIKeyJBMINXRUQRSODC-UHFFFAOYSA-N
XLogP4.65
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.38
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(3-Methoxy-4-((4-methoxybenzyl)oxy)benzyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-benzo[d]imidazol-2-amine
CID 91801232
6-[1-[2-(3,4-dimethoxyphenyl)ethyl]triazol-4-yl]-1H-benzimidazole
CID 53379083
N-[3-(2-fluoro-4-methoxyphenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide
CID 89501173
1-[1-[3-Methoxy-4-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole
CID 118009838
2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-6-(trifluoromethyl)-1H-benzimidazole
CID 122189103
4-fluoro-2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1H-benzimidazole
CID 44129087
(2Z)-2-(1H-Benzimidazol-2-YL)-3-(3-(3,4-dimethoxyphenyl)-1-phenyl-1H-pyrazol-4-YL)-2-propenenitrile
CID 5769062
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-4,5-dimethyl-1H-benzimidazole
CID 56895451
2-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-methyl-1H-pyrazol-4-yl]-4-methyl-1H-benzimidazole
CID 56908159
2-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-6-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
CID 117074695
2-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-fluoro-6-(1H-pyrazol-4-yl)-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 117075280
6-ethoxy-3-[6-(1H-pyrazol-4-yl)-1H-benzimidazol-2-yl]-1,2,3,4-tetrahydroisoquinoline;bis(2,2,2-trifluoroacetic acid)
CID 117075919

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea (CID 71488172) is 1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3ccc4c(c3)OC(F)(F)C(F)(F)O4)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea?
The InChIKey is JBMINXRUQRSODC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F5N6O3/c1-2-27-19(33)31-18-29-12-9-11(15(22)17(16(12)30-18)32-7-3-6-28-32)10-4-5-13-14(8-10)35-21(25,26)20(23,24)34-13/h3-9H,2H2,1H3,(H3,27,29,30,31,33).
What are the key properties of 1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea has a molecular weight of 494.38 g/mol, XLogP of 4.65, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-fluoro-4-pyrazol-1-yl-6-(2,2,3,3-tetrafluoro-1,4-benzodioxin-6-yl)-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 71488172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).