1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea

C22H28FN7O2 — CID 143500418

IUPAC1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1cn[nH]c1C1=NC2CCC(CN3CCOCC3)CC2N1
InChIInChI=1S/C22H28FN7O2/c23-15-2-1-3-16(11-15)25-22(31)28-19-12-24-29-20(19)21-26-17-5-4-14(10-18(17)27-21)13-30-6-8-32-9-7-30/h1-3,11-12,14,17-18H,4-10,13H2,(H,24,29)(H,26,27)(H2,25,28,31)
InChIKeyWUBXHMOXKBNVEF-UHFFFAOYSA-N
MW441.51 g/mol
LogP2.41
Rot. Bonds5

About 1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea

1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea (PubChem CID 143500418) has the molecular formula C22H28FN7O2 and a molecular weight of 441.51 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea.

Molecular Properties

Compound Name1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
PubChem CID143500418
Molecular FormulaC22H28FN7O2
Molecular Weight441.51 g/mol
Exact Mass441.23
IUPAC Name1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea
SMILESO=C(Nc1cccc(F)c1)Nc1cn[nH]c1C1=NC2CCC(CN3CCOCC3)CC2N1
InChIInChI=1S/C22H28FN7O2/c23-15-2-1-3-16(11-15)25-22(31)28-19-12-24-29-20(19)21-26-17-5-4-14(10-18(17)27-21)13-30-6-8-32-9-7-30/h1-3,11-12,14,17-18H,4-10,13H2,(H,24,29)(H,26,27)(H2,25,28,31)
InChIKeyWUBXHMOXKBNVEF-UHFFFAOYSA-N
XLogP2.41
TPSA106.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
The IUPAC name of 1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea (CID 143500418) is 1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea.
What is the SMILES notation for 1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
The canonical SMILES for 1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea is O=C(Nc1cccc(F)c1)Nc1cn[nH]c1C1=NC2CCC(CN3CCOCC3)CC2N1.
What is the InChIKey of 1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
The InChIKey is WUBXHMOXKBNVEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O2/c23-15-2-1-3-16(11-15)25-22(31)28-19-12-24-29-20(19)21-26-17-5-4-14(10-18(17)27-21)13-30-6-8-32-9-7-30/h1-3,11-12,14,17-18H,4-10,13H2,(H,24,29)(H,26,27)(H2,25,28,31).
What are the key properties of 1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea?
1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea has a molecular weight of 441.51 g/mol, XLogP of 2.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-3a,4,5,6,7,7a-hexahydro-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea is sourced from PubChem (CID 143500418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).