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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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).