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

C20H20FN7O2 — CID 118721910

IUPAC1-ethyl-3-[5-fluoro-6-[6-(1-hydroxyethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3ccc(C(C)O)nc3)cc2[nH]1
InChIInChI=1S/C20H20FN7O2/c1-3-22-20(30)27-19-25-15-9-13(12-5-6-14(11(2)29)23-10-12)16(21)18(17(15)26-19)28-8-4-7-24-28/h4-11,29H,3H2,1-2H3,(H3,22,25,26,27,30)
InChIKeyPENRKVLDSNXGFI-UHFFFAOYSA-N
MW409.43 g/mol
LogP3.14
Rot. Bonds5

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

1-ethyl-3-[5-fluoro-6-[6-(1-hydroxyethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (PubChem CID 118721910) has the molecular formula C20H20FN7O2 and a molecular weight of 409.43 g/mol. Its IUPAC name is 1-ethyl-3-[5-fluoro-6-[6-(1-hydroxyethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.

Molecular Properties

Compound Name1-ethyl-3-[5-fluoro-6-[6-(1-hydroxyethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
PubChem CID118721910
Molecular FormulaC20H20FN7O2
Molecular Weight409.43 g/mol
Exact Mass409.17
IUPAC Name1-ethyl-3-[5-fluoro-6-[6-(1-hydroxyethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea
SMILESCCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3ccc(C(C)O)nc3)cc2[nH]1
InChIInChI=1S/C20H20FN7O2/c1-3-22-20(30)27-19-25-15-9-13(12-5-6-14(11(2)29)23-10-12)16(21)18(17(15)26-19)28-8-4-7-24-28/h4-11,29H,3H2,1-2H3,(H3,22,25,26,27,30)
InChIKeyPENRKVLDSNXGFI-UHFFFAOYSA-N
XLogP3.14
TPSA120.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.43
LogP ≤ 53.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

Spr-719
CID 57524959
3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyridin-3-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11314018
3-ethyl-1-[7-(1H-pyrazol-1-yl)-5-(pyrimidin-5-yl)-1H-1,3-benzodiazol-2-yl]urea
CID 11393909
[5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridin-3-yl]methanol
CID 146597504
1-[(1S)-1-(4-fluorophenyl)-2-methoxyethyl]-3-[3-(1-methylbenzotriazol-5-yl)-1H-pyrazolo[4,3-c]pyridin-6-yl]urea
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US11098041, Example 32
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1-ethyl-3-(5-fluoro-4-pyrazol-1-yl-6-pyridin-3-yl-1H-benzimidazol-2-yl)urea
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1-ethyl-3-[5-[2-(1-hydroxy-1-methyl-ethyl)pyrimidin-5-yl]-7-tetrahydrofuran-2-yl-1H-benzimidazol-2-yl]urea
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1-ethyl-3-[6-fluoro-5-[2-(1-hydroxy-1-methyl-ethyl)pyrimidin-5-yl]-7-tetrahydrofuran-2-yl-1H-benzimidazol-2-yl]urea
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US10550089, Example 62
CID 132116968

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[5-fluoro-6-[6-(1-hydroxyethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The IUPAC name of 1-ethyl-3-[5-fluoro-6-[6-(1-hydroxyethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea (CID 118721910) is 1-ethyl-3-[5-fluoro-6-[6-(1-hydroxyethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea.
What is the SMILES notation for 1-ethyl-3-[5-fluoro-6-[6-(1-hydroxyethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The canonical SMILES for 1-ethyl-3-[5-fluoro-6-[6-(1-hydroxyethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is CCNC(=O)Nc1nc2c(-n3cccn3)c(F)c(-c3ccc(C(C)O)nc3)cc2[nH]1.
What is the InChIKey of 1-ethyl-3-[5-fluoro-6-[6-(1-hydroxyethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
The InChIKey is PENRKVLDSNXGFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20FN7O2/c1-3-22-20(30)27-19-25-15-9-13(12-5-6-14(11(2)29)23-10-12)16(21)18(17(15)26-19)28-8-4-7-24-28/h4-11,29H,3H2,1-2H3,(H3,22,25,26,27,30).
What are the key properties of 1-ethyl-3-[5-fluoro-6-[6-(1-hydroxyethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea?
1-ethyl-3-[5-fluoro-6-[6-(1-hydroxyethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea has a molecular weight of 409.43 g/mol, XLogP of 3.14, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[5-fluoro-6-[6-(1-hydroxyethyl)-3-pyridinyl]-4-pyrazol-1-yl-1H-benzimidazol-2-yl]urea is sourced from PubChem (CID 118721910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).