[2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium

C22H20F2N2O2S — CID 174141721

IUPAC[2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium
SMILESC[S+]([O-])NC#C[C@H]1CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F
InChIInChI=1S/C22H20F2N2O2S/c1-29(28)25-11-9-14-10-12-26(14)22(27)18-13-17(18)15-5-2-3-6-16(15)21-19(23)7-4-8-20(21)24/h2-8,14,17-18,25H,10,12-13H2,1H3/t14-,17-,18+,29?/m0/s1
InChIKeyVKCKMWZPCPIBHS-QERHYCGOSA-N
MW414.48 g/mol
LogP3.18
Rot. Bonds4

About [2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium

[2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium (PubChem CID 174141721) has the molecular formula C22H20F2N2O2S and a molecular weight of 414.48 g/mol. Its IUPAC name is [2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium.

Molecular Properties

Compound Name[2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium
PubChem CID174141721
Molecular FormulaC22H20F2N2O2S
Molecular Weight414.48 g/mol
Exact Mass414.12
IUPAC Name[2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium
SMILESC[S+]([O-])NC#C[C@H]1CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F
InChIInChI=1S/C22H20F2N2O2S/c1-29(28)25-11-9-14-10-12-26(14)22(27)18-13-17(18)15-5-2-3-6-16(15)21-19(23)7-4-8-20(21)24/h2-8,14,17-18,25H,10,12-13H2,1H3/t14-,17-,18+,29?/m0/s1
InChIKeyVKCKMWZPCPIBHS-QERHYCGOSA-N
XLogP3.18
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium?
The IUPAC name of [2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium (CID 174141721) is [2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium.
What is the SMILES notation for [2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium?
The canonical SMILES for [2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium is C[S+]([O-])NC#C[C@H]1CCN1C(=O)[C@@H]1C[C@H]1c1ccccc1-c1c(F)cccc1F.
What is the InChIKey of [2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium?
The InChIKey is VKCKMWZPCPIBHS-QERHYCGOSA-N. The full InChI is InChI=1S/C22H20F2N2O2S/c1-29(28)25-11-9-14-10-12-26(14)22(27)18-13-17(18)15-5-2-3-6-16(15)21-19(23)7-4-8-20(21)24/h2-8,14,17-18,25H,10,12-13H2,1H3/t14-,17-,18+,29?/m0/s1.
What are the key properties of [2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium?
[2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium has a molecular weight of 414.48 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-1-[(1R,2R)-2-[2-(2,6-difluorophenyl)phenyl]cyclopropanecarbonyl]azetidin-2-yl]ethynylamino]-methyl-oxidosulfanium is sourced from PubChem (CID 174141721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).