6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide

C21H21F4N3O2S — CID 178057545

IUPAC6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide
SMILESCOc1c(N2CCC3(CC(F)(F)C3)C2C(=O)Nc2ccnc(SC)c2)ccc(F)c1F
InChIInChI=1S/C21H21F4N3O2S/c1-30-17-14(4-3-13(22)16(17)23)28-8-6-20(10-21(24,25)11-20)18(28)19(29)27-12-5-7-26-15(9-12)31-2/h3-5,7,9,18H,6,8,10-11H2,1-2H3,(H,26,27,29)
InChIKeyVGALUMZHWJAQKM-UHFFFAOYSA-N
MW455.48 g/mol
LogP4.72
Rot. Bonds5

About 6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide

6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide (PubChem CID 178057545) has the molecular formula C21H21F4N3O2S and a molecular weight of 455.48 g/mol. Its IUPAC name is 6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide.

Molecular Properties

Compound Name6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide
PubChem CID178057545
Molecular FormulaC21H21F4N3O2S
Molecular Weight455.48 g/mol
Exact Mass455.13
IUPAC Name6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide
SMILESCOc1c(N2CCC3(CC(F)(F)C3)C2C(=O)Nc2ccnc(SC)c2)ccc(F)c1F
InChIInChI=1S/C21H21F4N3O2S/c1-30-17-14(4-3-13(22)16(17)23)28-8-6-20(10-21(24,25)11-20)18(28)19(29)27-12-5-7-26-15(9-12)31-2/h3-5,7,9,18H,6,8,10-11H2,1-2H3,(H,26,27,29)
InChIKeyVGALUMZHWJAQKM-UHFFFAOYSA-N
XLogP4.72
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.48
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide 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

6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide;methanol
CID 178057556
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 178057472
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-4-pyridin-2-ylpiperazine-2-carboxamide
CID 177192512
tert-butyl N-[[4-[[1-(3,4-difluoro-2-methoxyphenyl)-3,3-dimethylpyrrolidine-2-carbonyl]amino]-2-pyridinyl]-methyl-oxo-λ6-sulfanylidene]carbamate
CID 178057212
N-(2-aminosulfanyl-4-pyridinyl)-1-(3,4-difluoro-2-methoxyphenyl)-2,4,4-trimethylpyrrolidine-2-carboxamide
CID 178057582
N-(2-aminosulfanyl-4-pyridinyl)-1-[3,4-difluoro-2-(trifluoromethyl)phenyl]-4,4-difluoropiperidine-2-carboxamide
CID 177192487
(2R,3S)-1-(3,4-difluoro-2-methoxyphenyl)-3-(4-fluorophenyl)-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 178057345
N-(2-aminosulfanyl-4-pyridinyl)-2-(3,4-difluoro-2-methoxyphenyl)cyclohexane-1-carboxamide
CID 177192159
1-(3,4-difluoro-2-methoxyphenyl)-4,4-dimethyl-N-[2-[(S)-methylsulfinimidoyl]-4-pyridinyl]pyrrolidine-2-carboxamide
CID 178057376
1-(3,4-difluoro-2-methoxyphenyl)-4-propan-2-yl-N-(2-sulfamoyl-4-pyridinyl)pyrrolidine-2-carboxamide
CID 177192777
(2S,4R)-1-(3,4-difluoro-2-methoxyphenyl)-4-methoxy-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-4-(trifluoromethyl)pyrrolidine-2-carboxamide
CID 178057549
(5R)-N-(2-carbamoyl-4-pyridinyl)-3-(3,4-difluoro-2-methoxyphenyl)-2,5-dimethyl-2-(trifluoromethyl)-1,3-oxazolidine-4-carboxamide
CID 176860183

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide?
The IUPAC name of 6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide (CID 178057545) is 6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide.
What is the SMILES notation for 6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide?
The canonical SMILES for 6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide is COc1c(N2CCC3(CC(F)(F)C3)C2C(=O)Nc2ccnc(SC)c2)ccc(F)c1F.
What is the InChIKey of 6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide?
The InChIKey is VGALUMZHWJAQKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F4N3O2S/c1-30-17-14(4-3-13(22)16(17)23)28-8-6-20(10-21(24,25)11-20)18(28)19(29)27-12-5-7-26-15(9-12)31-2/h3-5,7,9,18H,6,8,10-11H2,1-2H3,(H,26,27,29).
What are the key properties of 6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide?
6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide has a molecular weight of 455.48 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-difluoro-2-methoxyphenyl)-2,2-difluoro-N-(2-methylsulfanyl-4-pyridinyl)-6-azaspiro[3.4]octane-5-carboxamide is sourced from PubChem (CID 178057545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).