N-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide

C26H29F3N6OS — CID 121304561

IUPACN-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1cccc(-c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)n1
InChIInChI=1S/C26H29F3N6OS/c1-30-23(36)21-6-3-5-20(31-21)22-32-33-24(34(22)2)37-14-4-12-35-13-11-25(16-35)15-19(25)17-7-9-18(10-8-17)26(27,28)29/h3,5-10,19H,4,11-16H2,1-2H3,(H,30,36)/t19-,25+/m1/s1
InChIKeyAQQXAAJKFUHAHW-CLOONOSVSA-N
MW530.62 g/mol
LogP4.62
Rot. Bonds8

About N-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide

N-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide (PubChem CID 121304561) has the molecular formula C26H29F3N6OS and a molecular weight of 530.62 g/mol. Its IUPAC name is N-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide
PubChem CID121304561
Molecular FormulaC26H29F3N6OS
Molecular Weight530.62 g/mol
Exact Mass530.21
IUPAC NameN-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide
SMILESCNC(=O)c1cccc(-c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)n1
InChIInChI=1S/C26H29F3N6OS/c1-30-23(36)21-6-3-5-20(31-21)22-32-33-24(34(22)2)37-14-4-12-35-13-11-25(16-35)15-19(25)17-7-9-18(10-8-17)26(27,28)29/h3,5-10,19H,4,11-16H2,1-2H3,(H,30,36)/t19-,25+/m1/s1
InChIKeyAQQXAAJKFUHAHW-CLOONOSVSA-N
XLogP4.62
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.62
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide with MolForge

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Related Compounds

CID 121304538
CID 121304538
(2R,3S)-5-[3-[[5-(2,6-dimethyl-3-pyridinyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propyl]-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptane
CID 121304542
CID 121304654
CID 121304654
CID 121304484
CID 121304484
(S)-N-(3-(1-((4-methyl-4H-1,2,4-triazol-3-yl)thio)ethyl)phenyl)-6-(trifluoromethyl)picolinamide
CID 139360724
US10239870, Example 190
CID 121304420
US10239870, Example 191
CID 121304434
US10239870, Example 189
CID 121304521
US10239870, Example 185
CID 121304560
US10239870, Example 228
CID 121304599
US10273244, Example 197
CID 126534469
US10273244, Example 195
CID 126534944

Frequently Asked Questions

What is the IUPAC name of N-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide?
The IUPAC name of N-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide (CID 121304561) is N-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide?
The canonical SMILES for N-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide is CNC(=O)c1cccc(-c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)n1.
What is the InChIKey of N-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide?
The InChIKey is AQQXAAJKFUHAHW-CLOONOSVSA-N. The full InChI is InChI=1S/C26H29F3N6OS/c1-30-23(36)21-6-3-5-20(31-21)22-32-33-24(34(22)2)37-14-4-12-35-13-11-25(16-35)15-19(25)17-7-9-18(10-8-17)26(27,28)29/h3,5-10,19H,4,11-16H2,1-2H3,(H,30,36)/t19-,25+/m1/s1.
What are the key properties of N-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide?
N-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide has a molecular weight of 530.62 g/mol, XLogP of 4.62, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-6-[4-methyl-5-[3-[(2R,3S)-2-[4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-1,2,4-triazol-3-yl]pyridine-2-carboxamide is sourced from PubChem (CID 121304561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).