1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea

C21H19FN6O3 — CID 71488173

IUPAC1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3ccc4c(c3)OCCO4)cc2[nH]1
InChIInChI=1S/C21H19FN6O3/c1-2-23-21(29)27-20-25-14-11-13(12-4-5-15-16(10-12)31-9-8-30-15)17(22)19(18(14)26-20)28-7-3-6-24-28/h3-7,10-11H,2,8-9H2,1H3,(H3,23,25,26,27,29)
InChIKeyAGGDXGJXDBXBLE-UHFFFAOYSA-N
MW422.42 g/mol
LogP3.47
Rot. Bonds4

About 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea

1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea (PubChem CID 71488173) has the molecular formula C21H19FN6O3 and a molecular weight of 422.42 g/mol. Its IUPAC name is 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea.

Molecular Properties

Compound Name1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
PubChem CID71488173
Molecular FormulaC21H19FN6O3
Molecular Weight422.42 g/mol
Exact Mass422.15
IUPAC Name1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3ccc4c(c3)OCCO4)cc2[nH]1
InChIInChI=1S/C21H19FN6O3/c1-2-23-21(29)27-20-25-14-11-13(12-4-5-15-16(10-12)31-9-8-30-15)17(22)19(18(14)26-20)28-7-3-6-24-28/h3-7,10-11H,2,8-9H2,1H3,(H3,23,25,26,27,29)
InChIKeyAGGDXGJXDBXBLE-UHFFFAOYSA-N
XLogP3.47
TPSA106.09 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.42
LogP ≤ 53.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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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
2-(3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1H-benzo[d]imidazole
CID 44563153
2-(3,4-dihydro-2H-chromen-3-yl)-6-(5-methyl-1H-pyrazol-4-yl)-1H-benzo[d]imidazole
CID 44563154
6-[1-[2-(3,4-dimethoxyphenyl)ethyl]triazol-4-yl]-1H-benzimidazole
CID 53379083
1-[[3-Methoxy-4-[(4-methoxyphenyl)methoxy]phenyl]methyl]-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]benzimidazol-2-amine
CID 118009774
1-(1-(3-methoxy-4-((6-methoxypyridin-3-yl)methoxy)phenyl)ethyl)-5-(1-methyl-1H-pyrazol-4-yl)-1H-benzo[d]imidazol-2-amine
CID 118009835
5-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-phenylpyrazolo[4,3-d]pyrimidine-5,7-diamine
CID 168270861
N-[3-(2-fluoro-4-methoxyphenyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide
CID 89501173
N-[3-(6-methoxy-3-pyridinyl)-5-[5-(1-methylpyrazol-4-yl)benzimidazol-1-yl]phenyl]acetamide
CID 117777694
1-[[3-Methoxy-4-[(6-methoxy-3-pyridinyl)methoxy]phenyl]methyl]-5-(1-piperidin-4-ylpyrazol-4-yl)benzimidazole
CID 118009777
1-[1-[3-Methoxy-4-[[6-(trifluoromethyl)pyridin-3-yl]methoxy]phenyl]ethyl]-5-(1-methylpyrazol-4-yl)benzimidazole
CID 118009838
6-fluoro-2-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]-1H-benzimidazole
CID 122189099

Frequently Asked Questions

What is the IUPAC name of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The IUPAC name of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea (CID 71488173) is 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea.
What is the SMILES notation for 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The canonical SMILES for 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea is CCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3ccc4c(c3)OCCO4)cc2[nH]1.
What is the InChIKey of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
The InChIKey is AGGDXGJXDBXBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN6O3/c1-2-23-21(29)27-20-25-14-11-13(12-4-5-15-16(10-12)31-9-8-30-15)17(22)19(18(14)26-20)28-7-3-6-24-28/h3-7,10-11H,2,8-9H2,1H3,(H3,23,25,26,27,29).
What are the key properties of 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea?
1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea has a molecular weight of 422.42 g/mol, XLogP of 3.47, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-fluoro-4-pyrazol-1-yl-1H-benzimidazol-2-yl]-3-ethylurea is sourced from PubChem (CID 71488173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).