(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide

C17H15ClF4N4OS — CID 155024462

IUPAC(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(Cl)nn2C)[C@@H](C(=O)Nc2cccc(F)c2C(F)(F)F)C1=S
InChIInChI=1S/C17H15ClF4N4OS/c1-25-7-8(11-6-12(18)24-26(11)2)13(16(25)28)15(27)23-10-5-3-4-9(19)14(10)17(20,21)22/h3-6,8,13H,7H2,1-2H3,(H,23,27)/t8-,13+/m1/s1
InChIKeyVWVCILUEDBRMNT-OQPBUACISA-N
MW434.85 g/mol
LogP3.84
Rot. Bonds3

About (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide

(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide (PubChem CID 155024462) has the molecular formula C17H15ClF4N4OS and a molecular weight of 434.85 g/mol. Its IUPAC name is (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
PubChem CID155024462
Molecular FormulaC17H15ClF4N4OS
Molecular Weight434.85 g/mol
Exact Mass434.06
IUPAC Name(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide
SMILESCN1C[C@H](c2cc(Cl)nn2C)[C@@H](C(=O)Nc2cccc(F)c2C(F)(F)F)C1=S
InChIInChI=1S/C17H15ClF4N4OS/c1-25-7-8(11-6-12(18)24-26(11)2)13(16(25)28)15(27)23-10-5-3-4-9(19)14(10)17(20,21)22/h3-6,8,13H,7H2,1-2H3,(H,23,27)/t8-,13+/m1/s1
InChIKeyVWVCILUEDBRMNT-OQPBUACISA-N
XLogP3.84
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.85
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide (CID 155024462) is (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide is CN1C[C@H](c2cc(Cl)nn2C)[C@@H](C(=O)Nc2cccc(F)c2C(F)(F)F)C1=S.
What is the InChIKey of (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?
The InChIKey is VWVCILUEDBRMNT-OQPBUACISA-N. The full InChI is InChI=1S/C17H15ClF4N4OS/c1-25-7-8(11-6-12(18)24-26(11)2)13(16(25)28)15(27)23-10-5-3-4-9(19)14(10)17(20,21)22/h3-6,8,13H,7H2,1-2H3,(H,23,27)/t8-,13+/m1/s1.
What are the key properties of (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide?
(3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide has a molecular weight of 434.85 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(3-chloro-1-methylpyrazol-5-yl)-N-[3-fluoro-2-(trifluoromethyl)phenyl]-1-methyl-2-sulfanylidenepyrrolidine-3-carboxamide is sourced from PubChem (CID 155024462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).