(3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide

C17H14F6N4OS — CID 155024424

IUPAC(3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cnn(C)c2C(F)(F)F)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=S
InChIInChI=1S/C17H14F6N4OS/c1-26-6-8(7-5-24-27(2)14(7)17(21,22)23)11(16(26)29)15(28)25-10-4-3-9(18)12(19)13(10)20/h3-5,8,11H,6H2,1-2H3,(H,25,28)/t8-,11+/m1/s1
InChIKeyNZORXJAFPIIMHY-KCJUWKMLSA-N
MW436.38 g/mol
LogP3.47
Rot. Bonds3

About (3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide

(3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide (PubChem CID 155024424) has the molecular formula C17H14F6N4OS and a molecular weight of 436.38 g/mol. Its IUPAC name is (3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
PubChem CID155024424
Molecular FormulaC17H14F6N4OS
Molecular Weight436.38 g/mol
Exact Mass436.08
IUPAC Name(3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cnn(C)c2C(F)(F)F)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=S
InChIInChI=1S/C17H14F6N4OS/c1-26-6-8(7-5-24-27(2)14(7)17(21,22)23)11(16(26)29)15(28)25-10-4-3-9(18)12(19)13(10)20/h3-5,8,11H,6H2,1-2H3,(H,25,28)/t8-,11+/m1/s1
InChIKeyNZORXJAFPIIMHY-KCJUWKMLSA-N
XLogP3.47
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.38
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-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 (3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide (CID 155024424) is (3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide is CN1C[C@H](c2cnn(C)c2C(F)(F)F)[C@@H](C(=O)Nc2ccc(F)c(F)c2F)C1=S.
What is the InChIKey of (3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
The InChIKey is NZORXJAFPIIMHY-KCJUWKMLSA-N. The full InChI is InChI=1S/C17H14F6N4OS/c1-26-6-8(7-5-24-27(2)14(7)17(21,22)23)11(16(26)29)15(28)25-10-4-3-9(18)12(19)13(10)20/h3-5,8,11H,6H2,1-2H3,(H,25,28)/t8-,11+/m1/s1.
What are the key properties of (3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide?
(3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide has a molecular weight of 436.38 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidene-N-(2,3,4-trifluorophenyl)pyrrolidine-3-carboxamide is sourced from PubChem (CID 155024424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).