3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine

C28H30FN3O3S — CID 170243123

IUPAC3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine
SMILESFc1cc(OCc2cnc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCOC1CCCCO1
InChIInChI=1S/C28H30FN3O3S/c29-26-17-24(13-12-21(26)7-6-16-34-27-11-3-4-15-33-27)35-20-23-19-31-28(36-25-9-1-2-10-25)32(23)22-8-5-14-30-18-22/h5,8,12-14,17-19,25,27H,1-4,9-11,15-16,20H2
InChIKeyKKFYUUQOBAMZMW-UHFFFAOYSA-N
MW507.63 g/mol
LogP5.91
Rot. Bonds8

About 3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine

3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine (PubChem CID 170243123) has the molecular formula C28H30FN3O3S and a molecular weight of 507.63 g/mol. Its IUPAC name is 3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine.

Molecular Properties

Compound Name3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine
PubChem CID170243123
Molecular FormulaC28H30FN3O3S
Molecular Weight507.63 g/mol
Exact Mass507.20
IUPAC Name3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine
SMILESFc1cc(OCc2cnc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCOC1CCCCO1
InChIInChI=1S/C28H30FN3O3S/c29-26-17-24(13-12-21(26)7-6-16-34-27-11-3-4-15-33-27)35-20-23-19-31-28(36-25-9-1-2-10-25)32(23)22-8-5-14-30-18-22/h5,8,12-14,17-19,25,27H,1-4,9-11,15-16,20H2
InChIKeyKKFYUUQOBAMZMW-UHFFFAOYSA-N
XLogP5.91
TPSA58.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.63
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
tert-butyl N-[3-[4-[(5-cyclopentylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]carbamate
CID 139298433
3-[3-[(3-bromophenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
CID 71521711
2-(3-phenylprop-2-ynoxy)oxane
CID 11665682
N-[3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl]cyclohexanamine
CID 139298265
3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 2-(oxan-4-yl)acetate
CID 154981294
3-[4-[[2-(1-hydroxyethylsulfanyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-methylphenyl]prop-2-ynyl N-[2-(4-propan-2-ylpiperazin-1-yl)ethyl]carbamate
CID 167011205
3-[2-fluoro-4-(pyridin-3-ylmethoxy)phenyl]prop-2-yn-1-ol
CID 65202970
2-(4-phenoxybut-2-ynoxy)oxane
CID 19849494
3-[3-[(4-chloro-3,5-dimethylphenoxy)methyl]-5-cyclopentylsulfanyl-1,2,4-triazol-4-yl]pyridine
CID 71520308
3-[4-[(5-cyclohex-2-en-1-ylsulfanyl-4-pyridin-3-yl-1,2,4-triazol-3-yl)methoxy]-2-methylphenyl]prop-2-ynyl 4-acetylpiperazine-1-carboxylate
CID 139298447
3-[4-[[2-(cyclohex-2-en-1-ylmethyl)-3-pyridin-3-ylimidazol-4-yl]methoxy]-2-hydroxyphenyl]prop-2-ynyl 4-hydroperoxybutanoate
CID 154981295

Frequently Asked Questions

What is the IUPAC name of 3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine?
The IUPAC name of 3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine (CID 170243123) is 3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine.
What is the SMILES notation for 3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine?
The canonical SMILES for 3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine is Fc1cc(OCc2cnc(SC3CCCC3)n2-c2cccnc2)ccc1C#CCOC1CCCCO1.
What is the InChIKey of 3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine?
The InChIKey is KKFYUUQOBAMZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O3S/c29-26-17-24(13-12-21(26)7-6-16-34-27-11-3-4-15-33-27)35-20-23-19-31-28(36-25-9-1-2-10-25)32(23)22-8-5-14-30-18-22/h5,8,12-14,17-19,25,27H,1-4,9-11,15-16,20H2.
What are the key properties of 3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine?
3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine has a molecular weight of 507.63 g/mol, XLogP of 5.91, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-cyclopentylsulfanyl-5-[[3-fluoro-4-[3-(oxan-2-yloxy)prop-1-ynyl]phenoxy]methyl]imidazol-1-yl]pyridine is sourced from PubChem (CID 170243123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).