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

C22H25F2N3OS — CID 22130311

IUPAC3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol
SMILESCc1ncccc1Cn1c(CCCO)nc(C(C)C)c1Sc1cc(F)cc(F)c1
InChIInChI=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
InChIKeyMRKSUVUZIOGINR-UHFFFAOYSA-N
MW417.53 g/mol
LogP5.11
Rot. Bonds8

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 Name3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol
PubChem CID22130311
Molecular FormulaC22H25F2N3OS
Molecular Weight417.53 g/mol
Exact Mass417.17
IUPAC Name3-[5-(3,5-difluorophenyl)sulfanyl-1-[(2-methyl-3-pyridinyl)methyl]-4-propan-2-ylimidazol-2-yl]propan-1-ol
SMILESCc1ncccc1Cn1c(CCCO)nc(C(C)C)c1Sc1cc(F)cc(F)c1
InChIInChI=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
InChIKeyMRKSUVUZIOGINR-UHFFFAOYSA-N
XLogP5.11
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.53
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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).