methyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate

C20H17F3N4O2S — CID 70974953

IUPACmethyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(F)c(-c2nnc(NCC3(c4ncccc4F)CC(F)C3)s2)c1
InChIInChI=1S/C20H17F3N4O2S/c1-29-18(28)11-4-5-14(22)13(7-11)17-26-27-19(30-17)25-10-20(8-12(21)9-20)16-15(23)3-2-6-24-16/h2-7,12H,8-10H2,1H3,(H,25,27)
InChIKeyWMTVELPBEUQIQC-UHFFFAOYSA-N
MW434.44 g/mol
LogP4.15
Rot. Bonds6

About methyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate

methyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate (PubChem CID 70974953) has the molecular formula C20H17F3N4O2S and a molecular weight of 434.44 g/mol. Its IUPAC name is methyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate
PubChem CID70974953
Molecular FormulaC20H17F3N4O2S
Molecular Weight434.44 g/mol
Exact Mass434.10
IUPAC Namemethyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(F)c(-c2nnc(NCC3(c4ncccc4F)CC(F)C3)s2)c1
InChIInChI=1S/C20H17F3N4O2S/c1-29-18(28)11-4-5-14(22)13(7-11)17-26-27-19(30-17)25-10-20(8-12(21)9-20)16-15(23)3-2-6-24-16/h2-7,12H,8-10H2,1H3,(H,25,27)
InChIKeyWMTVELPBEUQIQC-UHFFFAOYSA-N
XLogP4.15
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.44
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate with MolForge

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Related Compounds

4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzonitrile
CID 70975080
3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzamide
CID 70974755
5-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]thiophene-2-carboxamide
CID 70975198
4-fluoro-3-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzoic acid
CID 67453651
3-[3-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,2,4-triazin-6-yl]-4-hydroxybenzamide
CID 136510325
4-[5-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzamide
CID 70974823
N-cyclobutyl-4-fluoro-3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]benzamide
CID 126545825
3-[2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]-4-(hydroxymethyl)benzamide
CID 67460243
4-chloro-2-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3-benzothiazole-7-carboxamide
CID 89154417
3-chloro-5-[6-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyridazin-3-yl]benzamide
CID 67451168
6-(5-bromo-2-fluoro-4-methoxyphenyl)-N-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methyl]pyridazin-3-amine
CID 121285998
4-fluoro-3-[2-[[1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]pyrimidin-5-yl]benzamide
CID 71268097

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate?
The IUPAC name of methyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate (CID 70974953) is methyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate is COC(=O)c1ccc(F)c(-c2nnc(NCC3(c4ncccc4F)CC(F)C3)s2)c1.
What is the InChIKey of methyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate?
The InChIKey is WMTVELPBEUQIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O2S/c1-29-18(28)11-4-5-14(22)13(7-11)17-26-27-19(30-17)25-10-20(8-12(21)9-20)16-15(23)3-2-6-24-16/h2-7,12H,8-10H2,1H3,(H,25,27).
What are the key properties of methyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate?
methyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate has a molecular weight of 434.44 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-[5-[[3-fluoro-1-(3-fluoro-2-pyridinyl)cyclobutyl]methylamino]-1,3,4-thiadiazol-2-yl]benzoate is sourced from PubChem (CID 70974953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).