[1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

C22H20F3NO3S — CID 67133495

IUPAC[1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2ccc(F)c(F)c2)CC=C1
InChIInChI=1S/C22H20F3NO3S/c23-17-8-5-15(6-9-17)3-2-12-30-21-20(29-22(27)28)4-1-11-26(21)14-16-7-10-18(24)19(25)13-16/h1,4-10,13H,2-3,11-12,14H2,(H,27,28)
InChIKeyOTIZCBCPZMBHHI-UHFFFAOYSA-N
MW435.47 g/mol
LogP5.71
Rot. Bonds8

About [1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate

[1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (PubChem CID 67133495) has the molecular formula C22H20F3NO3S and a molecular weight of 435.47 g/mol. Its IUPAC name is [1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.

Molecular Properties

Compound Name[1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
PubChem CID67133495
Molecular FormulaC22H20F3NO3S
Molecular Weight435.47 g/mol
Exact Mass435.11
IUPAC Name[1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
SMILESO=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2ccc(F)c(F)c2)CC=C1
InChIInChI=1S/C22H20F3NO3S/c23-17-8-5-15(6-9-17)3-2-12-30-21-20(29-22(27)28)4-1-11-26(21)14-16-7-10-18(24)19(25)13-16/h1,4-10,13H,2-3,11-12,14H2,(H,27,28)
InChIKeyOTIZCBCPZMBHHI-UHFFFAOYSA-N
XLogP5.71
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.47
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(7-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67132429
[1-[(3,5-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133466
[6-[3-(4-fluorophenyl)propylsulfanyl]-1-[2-(2-methylphenyl)ethyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133468
[1-(3,3-dimethylbutyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133474
[6-[3-(3,4-difluorophenyl)-3,3-difluoropropyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate
CID 67133476
[6-[3-(4-fluorophenyl)propylsulfanyl]-1-[[3-(trifluoromethyl)phenyl]methyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133490
[1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(3,4,5-trifluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133529
[1-(2-bicyclo[2.2.1]heptanylmethyl)-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate
CID 67133554
[6-[4-(3,4-difluorophenyl)butylsulfanyl]-1-(thiophen-2-ylmethyl)-2H-pyridin-5-yl] hydrogen carbonate
CID 67133568
[6-[4-(3-fluorophenyl)butan-2-ylsulfanyl]-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate
CID 67133581
[1-butyl-6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-2H-pyridin-5-yl] hydrogen carbonate
CID 67133583
[6-[3,3-difluoro-3-(4-fluorophenyl)propyl]sulfanyl-1-(3-methylbutyl)-2H-pyridin-5-yl] hydrogen carbonate
CID 67133592

Frequently Asked Questions

What is the IUPAC name of [1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The IUPAC name of [1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate (CID 67133495) is [1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate.
What is the SMILES notation for [1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The canonical SMILES for [1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is O=C(O)OC1=C(SCCCc2ccc(F)cc2)N(Cc2ccc(F)c(F)c2)CC=C1.
What is the InChIKey of [1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
The InChIKey is OTIZCBCPZMBHHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F3NO3S/c23-17-8-5-15(6-9-17)3-2-12-30-21-20(29-22(27)28)4-1-11-26(21)14-16-7-10-18(24)19(25)13-16/h1,4-10,13H,2-3,11-12,14H2,(H,27,28).
What are the key properties of [1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate?
[1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate has a molecular weight of 435.47 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3,4-difluorophenyl)methyl]-6-[3-(4-fluorophenyl)propylsulfanyl]-2H-pyridin-5-yl] hydrogen carbonate is sourced from PubChem (CID 67133495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).