3-[2,5-difluoro-4-[[2-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]phenyl]prop-2-yn-1-ol

C23H21F2N3O2S — CID 153494109

IUPAC3-[2,5-difluoro-4-[[2-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]phenyl]prop-2-yn-1-ol
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(Sc2ncc(COc3cc(F)c(C#CCO)cc3F)n2-c2cccnc2)C1([2H])[2H]
InChIInChI=1S/C23H21F2N3O2S/c24-20-12-22(21(25)11-16(20)5-4-10-29)30-15-18-14-27-23(31-19-7-1-2-8-19)28(18)17-6-3-9-26-13-17/h3,6,9,11-14,19,29H,1-2,7-8,10,15H2/i1D2,2D2,7D2,8D2,19D
InChIKeyOYPOVMGUWPWMQJ-MODJHDSOSA-N
MW450.56 g/mol
LogP4.50
Rot. Bonds6

About 3-[2,5-difluoro-4-[[2-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]phenyl]prop-2-yn-1-ol

3-[2,5-difluoro-4-[[2-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]phenyl]prop-2-yn-1-ol (PubChem CID 153494109) has the molecular formula C23H21F2N3O2S and a molecular weight of 450.56 g/mol. Its IUPAC name is 3-[2,5-difluoro-4-[[2-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]phenyl]prop-2-yn-1-ol.

Molecular Properties

Compound Name3-[2,5-difluoro-4-[[2-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]phenyl]prop-2-yn-1-ol
PubChem CID153494109
Molecular FormulaC23H21F2N3O2S
Molecular Weight450.56 g/mol
Exact Mass450.19
IUPAC Name3-[2,5-difluoro-4-[[2-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]phenyl]prop-2-yn-1-ol
SMILES[2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(Sc2ncc(COc3cc(F)c(C#CCO)cc3F)n2-c2cccnc2)C1([2H])[2H]
InChIInChI=1S/C23H21F2N3O2S/c24-20-12-22(21(25)11-16(20)5-4-10-29)30-15-18-14-27-23(31-19-7-1-2-8-19)28(18)17-6-3-9-26-13-17/h3,6,9,11-14,19,29H,1-2,7-8,10,15H2/i1D2,2D2,7D2,8D2,19D
InChIKeyOYPOVMGUWPWMQJ-MODJHDSOSA-N
XLogP4.50
TPSA60.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.56
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2,5-difluoro-4-[[2-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]phenyl]prop-2-yn-1-ol?
The IUPAC name of 3-[2,5-difluoro-4-[[2-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]phenyl]prop-2-yn-1-ol (CID 153494109) is 3-[2,5-difluoro-4-[[2-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]phenyl]prop-2-yn-1-ol.
What is the SMILES notation for 3-[2,5-difluoro-4-[[2-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]phenyl]prop-2-yn-1-ol?
The canonical SMILES for 3-[2,5-difluoro-4-[[2-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]phenyl]prop-2-yn-1-ol is [2H]C1([2H])C([2H])([2H])C([2H])([2H])C([2H])(Sc2ncc(COc3cc(F)c(C#CCO)cc3F)n2-c2cccnc2)C1([2H])[2H].
What is the InChIKey of 3-[2,5-difluoro-4-[[2-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]phenyl]prop-2-yn-1-ol?
The InChIKey is OYPOVMGUWPWMQJ-MODJHDSOSA-N. The full InChI is InChI=1S/C23H21F2N3O2S/c24-20-12-22(21(25)11-16(20)5-4-10-29)30-15-18-14-27-23(31-19-7-1-2-8-19)28(18)17-6-3-9-26-13-17/h3,6,9,11-14,19,29H,1-2,7-8,10,15H2/i1D2,2D2,7D2,8D2,19D.
What are the key properties of 3-[2,5-difluoro-4-[[2-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]phenyl]prop-2-yn-1-ol?
3-[2,5-difluoro-4-[[2-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]phenyl]prop-2-yn-1-ol has a molecular weight of 450.56 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,5-difluoro-4-[[2-(1,2,2,3,3,4,4,5,5-nonadeuteriocyclopentyl)sulfanyl-3-pyridin-3-ylimidazol-4-yl]methoxy]phenyl]prop-2-yn-1-ol is sourced from PubChem (CID 153494109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).