N-(3,4-difluorophenyl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide

C18H19F2N5OS — CID 171999450

IUPACN-(3,4-difluorophenyl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
SMILESCSc1nccc(N2CC3CC(C2)N3CC(=O)Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C18H19F2N5OS/c1-27-18-21-5-4-16(23-18)24-8-12-7-13(9-24)25(12)10-17(26)22-11-2-3-14(19)15(20)6-11/h2-6,12-13H,7-10H2,1H3,(H,22,26)
InChIKeyFFQNNNDCEKEKBC-UHFFFAOYSA-N
MW391.45 g/mol
LogP2.38
Rot. Bonds5

About N-(3,4-difluorophenyl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide

N-(3,4-difluorophenyl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide (PubChem CID 171999450) has the molecular formula C18H19F2N5OS and a molecular weight of 391.45 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
PubChem CID171999450
Molecular FormulaC18H19F2N5OS
Molecular Weight391.45 g/mol
Exact Mass391.13
IUPAC NameN-(3,4-difluorophenyl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
SMILESCSc1nccc(N2CC3CC(C2)N3CC(=O)Nc2ccc(F)c(F)c2)n1
InChIInChI=1S/C18H19F2N5OS/c1-27-18-21-5-4-16(23-18)24-8-12-7-13(9-24)25(12)10-17(26)22-11-2-3-14(19)15(20)6-11/h2-6,12-13H,7-10H2,1H3,(H,22,26)
InChIKeyFFQNNNDCEKEKBC-UHFFFAOYSA-N
XLogP2.38
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(1,3-benzodioxol-5-yl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 171999805
N-(4-methylphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 172904307
N-(4-ethoxyphenyl)-2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide
CID 175651446
2-[3-(2-methylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]-N-(2,4,6-trimethylphenyl)acetamide
CID 172904075
N-(3,4-difluorophenyl)-2-[(3-methylsulfanyl-1,2,4-thiadiazol-5-yl)sulfanyl]acetamide
CID 3163265
N-(3,4-difluorophenyl)-2-(4-pyrimidin-2-ylpiperazin-1-yl)acetamide
CID 8542787
1-(3,4-difluorophenyl)-3-[(4-piperidin-1-ylpyrimidin-2-yl)methyl]urea
CID 122318446
N-(3,4-difluorophenyl)-2-(2,5-dimethylpyrrol-1-yl)acetamide
CID 110688906
N-(3,4-difluorophenyl)-2-pyrazol-1-ylacetamide
CID 39724155
N,N'-bis(3,4-difluorophenyl)propanediamide
CID 108956967
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-N-(3,4-difluorophenyl)acetamide
CID 60972159
N-(3-chloro-4-fluorophenyl)-2-[4-(3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]sulfanylacetamide
CID 53142305

Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The IUPAC name of N-(3,4-difluorophenyl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide (CID 171999450) is N-(3,4-difluorophenyl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide.
What is the SMILES notation for N-(3,4-difluorophenyl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The canonical SMILES for N-(3,4-difluorophenyl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide is CSc1nccc(N2CC3CC(C2)N3CC(=O)Nc2ccc(F)c(F)c2)n1.
What is the InChIKey of N-(3,4-difluorophenyl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
The InChIKey is FFQNNNDCEKEKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F2N5OS/c1-27-18-21-5-4-16(23-18)24-8-12-7-13(9-24)25(12)10-17(26)22-11-2-3-14(19)15(20)6-11/h2-6,12-13H,7-10H2,1H3,(H,22,26).
What are the key properties of N-(3,4-difluorophenyl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide?
N-(3,4-difluorophenyl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide has a molecular weight of 391.45 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-2-[3-(2-methylsulfanylpyrimidin-4-yl)-3,6-diazabicyclo[3.1.1]heptan-6-yl]acetamide is sourced from PubChem (CID 171999450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).