1-(2-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea

C22H22FN7O2 — CID 135909512

IUPAC1-(2-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1ccccc1F)Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/C22H22FN7O2/c23-15-3-1-2-4-16(15)27-22(31)28-19-12-24-29-20(19)21-25-17-6-5-14(11-18(17)26-21)13-30-7-9-32-10-8-30/h1-6,11-12H,7-10,13H2,(H,24,29)(H,25,26)(H2,27,28,31)
InChIKeyHOPYTUITHBXQSC-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.57
Rot. Bonds5

About 1-(2-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea

1-(2-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea (PubChem CID 135909512) has the molecular formula C22H22FN7O2 and a molecular weight of 435.46 g/mol. Its IUPAC name is 1-(2-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(2-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
PubChem CID135909512
Molecular FormulaC22H22FN7O2
Molecular Weight435.46 g/mol
Exact Mass435.18
IUPAC Name1-(2-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1ccccc1F)Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/C22H22FN7O2/c23-15-3-1-2-4-16(15)27-22(31)28-19-12-24-29-20(19)21-25-17-6-5-14(11-18(17)26-21)13-30-7-9-32-10-8-30/h1-6,11-12H,7-10,13H2,(H,24,29)(H,25,26)(H2,27,28,31)
InChIKeyHOPYTUITHBXQSC-UHFFFAOYSA-N
XLogP3.57
TPSA110.96 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
The IUPAC name of 1-(2-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea (CID 135909512) is 1-(2-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea.
What is the SMILES notation for 1-(2-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
The canonical SMILES for 1-(2-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea is O=C(Nc1ccccc1F)Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1.
What is the InChIKey of 1-(2-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
The InChIKey is HOPYTUITHBXQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2/c23-15-3-1-2-4-16(15)27-22(31)28-19-12-24-29-20(19)21-25-17-6-5-14(11-18(17)26-21)13-30-7-9-32-10-8-30/h1-6,11-12H,7-10,13H2,(H,24,29)(H,25,26)(H2,27,28,31).
What are the key properties of 1-(2-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
1-(2-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea has a molecular weight of 435.46 g/mol, XLogP of 3.57, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea is sourced from PubChem (CID 135909512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).