3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol

C22H25F2N3OS — CID 22130311

About 3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol

3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol (PubChem CID 22130311) has the molecular formula C22H25F2N3OS and a molecular weight of 417.53 g/mol. Its IUPAC name is 3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol.

Molecular Properties

• Compound Name: 3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol
• PubChem CID: 22130311
• Molecular Formula: C22H25F2N3OS
• Molecular Weight: 417.53 g/mol
• Exact Mass: 417.17
• IUPAC Name: 3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol
• SMILES: Cc1ncccc1Cn1c(CCCO)nc(C(C)C)c1Sc1cc(F)cc(F)c1
• InChI: InChI=1S/C22H25F2N3OS/c1-14(2)21-22(29-19-11-17(23)10-18(24)12-19)27(20(26-21)7-5-9-28)13-16-6-4-8-25-15(16)3/h4,6,8,10-12,14,28H,5,7,9,13H2,1-3H3
• InChIKey: MRKSUVUZIOGINR-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 50.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	417.53
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol?

The IUPAC name of 3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol (CID 22130311) is 3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol.

What is the SMILES notation for 3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol?

The canonical SMILES for 3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol is Cc1ncccc1Cn1c(CCCO)nc(C(C)C)c1Sc1cc(F)cc(F)c1.

What is the InChIKey of 3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol?

The InChIKey is MRKSUVUZIOGINR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N3OS/c1-14(2)21-22(29-19-11-17(23)10-18(24)12-19)27(20(26-21)7-5-9-28)13-16-6-4-8-25-15(16)3/h4,6,8,10-12,14,28H,5,7,9,13H2,1-3H3.

What are the key properties of 3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol?

3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol has a molecular weight of 417.53 g/mol, XLogP of 5.11, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol is sourced from PubChem (CID 22130311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).