1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid

C25H27F2N7O5 — CID 135475779

About 1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid

1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid (PubChem CID 135475779) has the molecular formula C25H27F2N7O5 and a molecular weight of 543.53 g/mol. Its IUPAC name is 1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid.

Molecular Properties

• Compound Name: 1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid
• PubChem CID: 135475779
• Molecular Formula: C25H27F2N7O5
• Molecular Weight: 543.53 g/mol
• Exact Mass: 543.20
• IUPAC Name: 1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid
• SMILES: C[C@@H](O)C(=O)O.O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1c(F)cccc1F
• InChI: InChI=1S/C22H21F2N7O2.C3H6O3/c23-14-2-1-3-15(24)19(14)29-22(32)28-18-11-25-30-20(18)21-26-16-5-4-13(10-17(16)27-21)12-31-6-8-33-9-7-31;1-2(4)3(5)6/h1-5,10-11H,6-9,12H2,(H,25,30)(H,26,27)(H2,28,29,32);2,4H,1H3,(H,5,6)/t;2-/m.1/s1
• InChIKey: GEKGDNGERYLOJA-ARGLLVQISA-N
• XLogP: 3.16
• TPSA: 168.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.53
LogP ≤ 5	3.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid?

The IUPAC name of 1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid (CID 135475779) is 1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid.

What is the SMILES notation for 1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid?

The canonical SMILES for 1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid is C[C@@H](O)C(=O)O.O=C(Nc1cn[nH]c1-c1nc2ccc(CN3CCOCC3)cc2[nH]1)Nc1c(F)cccc1F.

What is the InChIKey of 1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid?

The InChIKey is GEKGDNGERYLOJA-ARGLLVQISA-N. The full InChI is InChI=1S/C22H21F2N7O2.C3H6O3/c23-14-2-1-3-15(24)19(14)29-22(32)28-18-11-25-30-20(18)21-26-16-5-4-13(10-17(16)27-21)12-31-6-8-33-9-7-31;1-2(4)3(5)6/h1-5,10-11H,6-9,12H2,(H,25,30)(H,26,27)(H2,28,29,32);2,4H,1H3,(H,5,6)/t;2-/m.1/s1.

What are the key properties of 1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid?

1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid has a molecular weight of 543.53 g/mol, XLogP of 3.16, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,6-difluorophenyl)-3-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]urea;(2R)-2-hydroxypropanoic acid is sourced from PubChem (CID 135475779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).