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

C25H26F4N6OS — CID 121304420

IUPAC6-[5-[3-[(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-3-carboxamide
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1-c1ccc(C(N)=O)cn1
InChIInChI=1S/C25H26F4N6OS/c1-34-22(20-6-3-15(13-31-20)21(30)36)32-33-23(34)37-10-2-8-35-9-7-24(14-35)12-18(24)17-5-4-16(11-19(17)26)25(27,28)29/h3-6,11,13,18H,2,7-10,12,14H2,1H3,(H2,30,36)/t18-,24+/m1/s1
InChIKeyIXZSNEAXRLARHF-KOSHJBKYSA-N
MW534.58 g/mol
LogP4.50
Rot. Bonds8

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

6-[5-[3-[(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-3-carboxamide (PubChem CID 121304420) has the molecular formula C25H26F4N6OS and a molecular weight of 534.58 g/mol. Its IUPAC name is 6-[5-[3-[(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-[5-[3-[(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-3-carboxamide
PubChem CID121304420
Molecular FormulaC25H26F4N6OS
Molecular Weight534.58 g/mol
Exact Mass534.18
IUPAC Name6-[5-[3-[(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-3-carboxamide
SMILESCn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1-c1ccc(C(N)=O)cn1
InChIInChI=1S/C25H26F4N6OS/c1-34-22(20-6-3-15(13-31-20)21(30)36)32-33-23(34)37-10-2-8-35-9-7-24(14-35)12-18(24)17-5-4-16(11-19(17)26)25(27,28)29/h3-6,11,13,18H,2,7-10,12,14H2,1H3,(H2,30,36)/t18-,24+/m1/s1
InChIKeyIXZSNEAXRLARHF-KOSHJBKYSA-N
XLogP4.50
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[5-[3-[(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[3-[(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-3-carboxamide?
The IUPAC name of 6-[5-[3-[(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-3-carboxamide (CID 121304420) is 6-[5-[3-[(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-[5-[3-[(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-[5-[3-[(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-3-carboxamide is Cn1c(SCCCN2CC[C@]3(C[C@@H]3c3ccc(C(F)(F)F)cc3F)C2)nnc1-c1ccc(C(N)=O)cn1.
What is the InChIKey of 6-[5-[3-[(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-3-carboxamide?
The InChIKey is IXZSNEAXRLARHF-KOSHJBKYSA-N. The full InChI is InChI=1S/C25H26F4N6OS/c1-34-22(20-6-3-15(13-31-20)21(30)36)32-33-23(34)37-10-2-8-35-9-7-24(14-35)12-18(24)17-5-4-16(11-19(17)26)25(27,28)29/h3-6,11,13,18H,2,7-10,12,14H2,1H3,(H2,30,36)/t18-,24+/m1/s1.
What are the key properties of 6-[5-[3-[(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-3-carboxamide?
6-[5-[3-[(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-3-carboxamide has a molecular weight of 534.58 g/mol, XLogP of 4.50, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-[3-[(2S,3S)-2-[2-fluoro-4-(trifluoromethyl)phenyl]-5-azaspiro[2.4]heptan-5-yl]propylsulfanyl]-4-methyl-1,2,4-triazol-3-yl]pyridine-3-carboxamide is sourced from PubChem (CID 121304420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).