2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

C21H21F5N4OS — CID 176694485

IUPAC2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCSc1cc(NC(=O)c2c(N3CCC4(CC3)CC4(F)F)ncc(C(F)(F)F)c2C)ccn1
InChIInChI=1S/C21H21F5N4OS/c1-12-14(21(24,25)26)10-28-17(30-7-4-19(5-8-30)11-20(19,22)23)16(12)18(31)29-13-3-6-27-15(9-13)32-2/h3,6,9-10H,4-5,7-8,11H2,1-2H3,(H,27,29,31)
InChIKeyAIETWINDGNMVAX-UHFFFAOYSA-N
MW472.48 g/mol
LogP5.40
Rot. Bonds4

About 2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide

2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 176694485) has the molecular formula C21H21F5N4OS and a molecular weight of 472.48 g/mol. Its IUPAC name is 2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

Compound Name2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
PubChem CID176694485
Molecular FormulaC21H21F5N4OS
Molecular Weight472.48 g/mol
Exact Mass472.14
IUPAC Name2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide
SMILESCSc1cc(NC(=O)c2c(N3CCC4(CC3)CC4(F)F)ncc(C(F)(F)F)c2C)ccn1
InChIInChI=1S/C21H21F5N4OS/c1-12-14(21(24,25)26)10-28-17(30-7-4-19(5-8-30)11-20(19,22)23)16(12)18(31)29-13-3-6-27-15(9-13)32-2/h3,6,9-10H,4-5,7-8,11H2,1-2H3,(H,27,29,31)
InChIKeyAIETWINDGNMVAX-UHFFFAOYSA-N
XLogP5.40
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.48
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-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

5-chloro-4,6-dimethyl-N-(2-methylsulfanyl-4-pyridinyl)-2-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxamide
CID 176694679
2-(4,4-difluoropiperidin-1-yl)-4-methyl-N-[3-(methylsulfonimidoyl)phenyl]-5-(trifluoromethyl)pyridine-3-carboxamide
CID 169124186
2-(4,4-difluoro-3-methylpiperidin-1-yl)-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide;methanol;methylsulfanylmethane
CID 176694650
5-cyclobutyl-2-(4,4-difluoropiperidin-1-yl)-6-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyridine-3-carboxamide
CID 176693893
[[2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(trifluoromethyl)pyridine-3-carbonyl]amino] carbamate
CID 169123878
2-(6-azaspiro[2.5]octan-6-yl)-4,6-dimethyl-N-(3-methylsulfanylphenyl)-5-(trifluoromethyl)pyridine-3-carboxamide
CID 176693926
2-(4,4-difluoroazepan-1-yl)-4-methyl-5-(4-methylphenyl)-N-(3-methylsulfanylphenyl)pyridine-3-carboxamide
CID 169123927
2-(4,4-difluoroazepan-1-yl)-5-methoxy-4-methyl-N-[2-(methylsulfonimidoyl)-4-pyridinyl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 176694105
1-[(1R)-1-(3,3-difluorocyclobutyl)ethyl]-3-(1,1-difluoroethyl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)pyrazole-5-carboxamide
CID 166528400
1-[(3,3-difluoro-1-methylcyclobutyl)methyl]-3-(2-fluoropropan-2-yl)-N-(2-methylsulfanyl-4-pyridinyl)-4-(trifluoromethyl)pyrazole-5-carboxamide
CID 171800820
5-cyano-2-(4,4-difluoroazepan-1-yl)-N-(3-ethylphenyl)-4-methylpyridine-3-carboxamide;ethane;molecular hydrogen
CID 169123770
4-methyl-5-(trifluoromethyl)-2-[4-(trifluoromethyl)piperidin-1-yl]pyridine-3-carboxylic acid
CID 169123909

Frequently Asked Questions

What is the IUPAC name of 2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The IUPAC name of 2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide (CID 176694485) is 2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide.
What is the SMILES notation for 2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The canonical SMILES for 2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is CSc1cc(NC(=O)c2c(N3CCC4(CC3)CC4(F)F)ncc(C(F)(F)F)c2C)ccn1.
What is the InChIKey of 2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
The InChIKey is AIETWINDGNMVAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F5N4OS/c1-12-14(21(24,25)26)10-28-17(30-7-4-19(5-8-30)11-20(19,22)23)16(12)18(31)29-13-3-6-27-15(9-13)32-2/h3,6,9-10H,4-5,7-8,11H2,1-2H3,(H,27,29,31).
What are the key properties of 2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide?
2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 472.48 g/mol, XLogP of 5.40, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-4-methyl-N-(2-methylsulfanyl-4-pyridinyl)-5-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 176694485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).