2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide

C30H34F2N4O2S — CID 171473895

IUPAC2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
SMILESCOc1cc(-c2cccc(N(CC34CCC(c5nnc(C)s5)(CC3)CC4)C(=O)CC3CC(F)(F)C3)c2)ccn1
InChIInChI=1S/C30H34F2N4O2S/c1-20-34-35-27(39-20)29-10-7-28(8-11-29,9-12-29)19-36(26(37)14-21-17-30(31,32)18-21)24-5-3-4-22(15-24)23-6-13-33-25(16-23)38-2/h3-6,13,15-16,21H,7-12,14,17-19H2,1-2H3
InChIKeyBIWWQSDRSDLEKB-UHFFFAOYSA-N
MW552.69 g/mol
LogP6.98
Rot. Bonds8

About 2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide

2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide (PubChem CID 171473895) has the molecular formula C30H34F2N4O2S and a molecular weight of 552.69 g/mol. Its IUPAC name is 2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide.

Molecular Properties

Compound Name2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
PubChem CID171473895
Molecular FormulaC30H34F2N4O2S
Molecular Weight552.69 g/mol
Exact Mass552.24
IUPAC Name2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
SMILESCOc1cc(-c2cccc(N(CC34CCC(c5nnc(C)s5)(CC3)CC4)C(=O)CC3CC(F)(F)C3)c2)ccn1
InChIInChI=1S/C30H34F2N4O2S/c1-20-34-35-27(39-20)29-10-7-28(8-11-29,9-12-29)19-36(26(37)14-21-17-30(31,32)18-21)24-5-3-4-22(15-24)23-6-13-33-25(16-23)38-2/h3-6,13,15-16,21H,7-12,14,17-19H2,1-2H3
InChIKeyBIWWQSDRSDLEKB-UHFFFAOYSA-N
XLogP6.98
TPSA68.21 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.69
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide with MolForge

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Related Compounds

3,3-difluoro-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(2-methyl-4-pyridinyl)-1-bicyclo[2.2.2]octanyl]methyl]cyclobutane-1-carboxamide
CID 154683326
2-(3,3-difluorocyclobutyl)-N-[3-(3-methoxyphenyl)phenyl]-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
CID 171473870
N-[3-(2-cyclopropyl-1,3-oxazol-4-yl)phenyl]-N-[[4-(4-cyclopropyl-1,3-thiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 171474424
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(2-cyclopropyloxypyrimidin-4-yl)phenyl]-2-(3,3-difluorocyclobutyl)acetamide
CID 171473952
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)-N-[3-[4-(methoxymethyl)-1,3-oxazol-2-yl]phenyl]acetamide
CID 171474208
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(5-cyclopropyl-1,2-oxazol-3-yl)phenyl]-2-(3,3-difluorocyclopentyl)acetamide
CID 171473922
N-[[4-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-2-(3,3-difluorocyclobutyl)-N-[3-(3-ethyl-2-oxo-1,3-oxazol-5-yl)phenyl]acetamide
CID 171474352
4-[[N-(cyclohexanecarbonyl)-3-(2-methoxy-4-pyridinyl)anilino]methyl]-N-cyclopropylbicyclo[2.2.1]heptane-1-carboxamide
CID 155063218
2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(4-methoxyphenyl)phenyl]-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
CID 171474309
2-cyclohexyl-N-[[4-(3-methyl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]-N-[3-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]acetamide
CID 171473199
2-(3-fluoro-1-bicyclo[1.1.1]pentanyl)-N-[3-(2-methyl-[1,3]thiazolo[4,5-b]pyridin-6-yl)phenyl]-N-[[4-(3-propan-2-yl-1,2,4-oxadiazol-5-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide
CID 171474291
N-[[4-[5-(2-fluoropropan-2-yl)-1,2,4-oxadiazol-3-yl]-1-bicyclo[2.2.2]octanyl]methyl]-2-(3-hydroxy-3-methylcyclobutyl)-N-[3-[4-(2-hydroxypropan-2-yl)phenyl]phenyl]acetamide
CID 171474320

Frequently Asked Questions

What is the IUPAC name of 2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide?
The IUPAC name of 2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide (CID 171473895) is 2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide.
What is the SMILES notation for 2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide?
The canonical SMILES for 2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide is COc1cc(-c2cccc(N(CC34CCC(c5nnc(C)s5)(CC3)CC4)C(=O)CC3CC(F)(F)C3)c2)ccn1.
What is the InChIKey of 2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide?
The InChIKey is BIWWQSDRSDLEKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34F2N4O2S/c1-20-34-35-27(39-20)29-10-7-28(8-11-29,9-12-29)19-36(26(37)14-21-17-30(31,32)18-21)24-5-3-4-22(15-24)23-6-13-33-25(16-23)38-2/h3-6,13,15-16,21H,7-12,14,17-19H2,1-2H3.
What are the key properties of 2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide?
2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide has a molecular weight of 552.69 g/mol, XLogP of 6.98, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-difluorocyclobutyl)-N-[3-(2-methoxy-4-pyridinyl)phenyl]-N-[[4-(5-methyl-1,3,4-thiadiazol-2-yl)-1-bicyclo[2.2.2]octanyl]methyl]acetamide is sourced from PubChem (CID 171473895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).