N,N-dimethyl-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

C27H31F3N6OS — CID 121304503

IUPACN,N-dimethyl-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
SMILESCN(C)C(=O)c1cccc(-c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)n1
InChIInChI=1S/C27H31F3N6OS/c1-34(2)24(37)22-7-4-6-21(31-22)23-32-33-25(35(23)3)38-15-5-13-36-14-12-26(17-36)16-20(26)18-8-10-19(11-9-18)27(28,29)30/h4,6-11,20H,5,12-17H2,1-3H3/t20-,26+/m1/s1
InChIKeyURGSEMBRCTUTHV-IBVKSMDESA-N
MW544.65 g/mol
LogP4.96
Rot. Bonds8

About N,N-dimethyl-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,N-dimethyl-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 121304503) has the molecular formula C27H31F3N6OS and a molecular weight of 544.65 g/mol. Its IUPAC name is N,N-dimethyl-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,N-dimethyl-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 CID121304503
Molecular FormulaC27H31F3N6OS
Molecular Weight544.65 g/mol
Exact Mass544.22
IUPAC NameN,N-dimethyl-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
SMILESCN(C)C(=O)c1cccc(-c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)n1
InChIInChI=1S/C27H31F3N6OS/c1-34(2)24(37)22-7-4-6-21(31-22)23-32-33-25(35(23)3)38-15-5-13-36-14-12-26(17-36)16-20(26)18-8-10-19(11-9-18)27(28,29)30/h4,6-11,20H,5,12-17H2,1-3H3/t20-,26+/m1/s1
InChIKeyURGSEMBRCTUTHV-IBVKSMDESA-N
XLogP4.96
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.65
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-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,N-dimethyl-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 121304503) is N,N-dimethyl-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,N-dimethyl-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,N-dimethyl-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 CN(C)C(=O)c1cccc(-c2nnc(SCCCN3CC[C@]4(C[C@@H]4c4ccc(C(F)(F)F)cc4)C3)n2C)n1.
What is the InChIKey of N,N-dimethyl-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 URGSEMBRCTUTHV-IBVKSMDESA-N. The full InChI is InChI=1S/C27H31F3N6OS/c1-34(2)24(37)22-7-4-6-21(31-22)23-32-33-25(35(23)3)38-15-5-13-36-14-12-26(17-36)16-20(26)18-8-10-19(11-9-18)27(28,29)30/h4,6-11,20H,5,12-17H2,1-3H3/t20-,26+/m1/s1.
What are the key properties of N,N-dimethyl-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,N-dimethyl-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 544.65 g/mol, XLogP of 4.96, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-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 121304503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).