(3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide

C16H14F5N5OS — CID 155024428

IUPAC(3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(C(F)(F)F)n(C)n2)[C@@H](C(=O)Nc2ccc(F)nc2F)C1=S
InChIInChI=1S/C16H14F5N5OS/c1-25-6-7(9-5-10(16(19,20)21)26(2)24-9)12(15(25)28)14(27)22-8-3-4-11(17)23-13(8)18/h3-5,7,12H,6H2,1-2H3,(H,22,27)/t7-,12+/m1/s1
InChIKeyUFTWNUKEQVLROB-KRTXAFLBSA-N
MW419.38 g/mol
LogP2.72
Rot. Bonds3

About (3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide

(3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide (PubChem CID 155024428) has the molecular formula C16H14F5N5OS and a molecular weight of 419.38 g/mol. Its IUPAC name is (3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
PubChem CID155024428
Molecular FormulaC16H14F5N5OS
Molecular Weight419.38 g/mol
Exact Mass419.08
IUPAC Name(3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(C(F)(F)F)n(C)n2)[C@@H](C(=O)Nc2ccc(F)nc2F)C1=S
InChIInChI=1S/C16H14F5N5OS/c1-25-6-7(9-5-10(16(19,20)21)26(2)24-9)12(15(25)28)14(27)22-8-3-4-11(17)23-13(8)18/h3-5,7,12H,6H2,1-2H3,(H,22,27)/t7-,12+/m1/s1
InChIKeyUFTWNUKEQVLROB-KRTXAFLBSA-N
XLogP2.72
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.38
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze (3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-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,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide (CID 155024428) is (3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide is CN1C[C@H](c2cc(C(F)(F)F)n(C)n2)[C@@H](C(=O)Nc2ccc(F)nc2F)C1=S.
What is the InChIKey of (3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
The InChIKey is UFTWNUKEQVLROB-KRTXAFLBSA-N. The full InChI is InChI=1S/C16H14F5N5OS/c1-25-6-7(9-5-10(16(19,20)21)26(2)24-9)12(15(25)28)14(27)22-8-3-4-11(17)23-13(8)18/h3-5,7,12H,6H2,1-2H3,(H,22,27)/t7-,12+/m1/s1.
What are the key properties of (3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
(3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide has a molecular weight of 419.38 g/mol, XLogP of 2.72, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-(2,6-difluoro-3-pyridinyl)-1-methyl-4-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide is sourced from PubChem (CID 155024428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).