Skip to content

(3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide

C19H18F6N4OS — CID 155024444

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC(3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cnn(C)c2C(F)(F)F)[C@@H](C(=O)Nc2cccc(F)c2C(C)(F)F)C1=S
InChIInChI=1S/C19H18F6N4OS/c1-18(21,22)14-11(20)5-4-6-12(14)27-16(30)13-10(8-28(2)17(13)31)9-7-26-29(3)15(9)19(23,24)25/h4-7,10,13H,8H2,1-3H3,(H,27,30)/t10-,13+/m1/s1
InChIKeyTVVLKFFYWUBYPS-MFKMUULPSA-N
MW464.44 g/mol
LogP4.30
Rot. Bonds4

About (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide

(3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide (PubChem CID 155024444) has the molecular formula C19H18F6N4OS and a molecular weight of 464.44 g/mol. Its IUPAC name is (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
PubChem CID155024444
Molecular FormulaC19H18F6N4OS
Molecular Weight464.44 g/mol
Exact Mass464.11
IUPAC Name(3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cnn(C)c2C(F)(F)F)[C@@H](C(=O)Nc2cccc(F)c2C(C)(F)F)C1=S
InChIInChI=1S/C19H18F6N4OS/c1-18(21,22)14-11(20)5-4-6-12(14)27-16(30)13-10(8-28(2)17(13)31)9-7-26-29(3)15(9)19(23,24)25/h4-7,10,13H,8H2,1-3H3,(H,27,30)/t10-,13+/m1/s1
InChIKeyTVVLKFFYWUBYPS-MFKMUULPSA-N
XLogP4.30
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.44
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-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)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
The IUPAC name of (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide (CID 155024444) is (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide is CN1C[C@H](c2cnn(C)c2C(F)(F)F)[C@@H](C(=O)Nc2cccc(F)c2C(C)(F)F)C1=S.
What is the InChIKey of (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
The InChIKey is TVVLKFFYWUBYPS-MFKMUULPSA-N. The full InChI is InChI=1S/C19H18F6N4OS/c1-18(21,22)14-11(20)5-4-6-12(14)27-16(30)13-10(8-28(2)17(13)31)9-7-26-29(3)15(9)19(23,24)25/h4-7,10,13H,8H2,1-3H3,(H,27,30)/t10-,13+/m1/s1.
What are the key properties of (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
(3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide has a molecular weight of 464.44 g/mol, XLogP of 4.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]-2-sulfanylidenepyrrolidine-3-carboxamide is sourced from PubChem (CID 155024444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Browse: Molecules A–Z · all molecules A–Z · drugs A–Z · protein targets A–Z.

Sources

How this page is built: methodology · editorial policy & corrections.

For research and educational use only — not medical advice. This page is compiled automatically from public databases. It is not written or reviewed by a clinician. Do not start, stop or change any treatment based on it; consult a qualified healthcare professional. Spotted an error? See our corrections policy or email hello@molforge.ai.