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

C19H20F6N4OS — CID 155024481

IUPAC(3S,4R)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
SMILESCN1C[C@H](C2=CC(C(F)(F)F)NN2C)[C@@H](C(=O)Nc2cccc(F)c2C(C)(F)F)C1=S
InChIInChI=1S/C19H20F6N4OS/c1-18(21,22)15-10(20)5-4-6-11(15)26-16(30)14-9(8-28(2)17(14)31)12-7-13(19(23,24)25)27-29(12)3/h4-7,9,13-14,27H,8H2,1-3H3,(H,26,30)/t9-,13?,14+/m1/s1
InChIKeyRJFNLKGGQSYBFW-XUXABGAHSA-N
MW466.45 g/mol
LogP3.65
Rot. Bonds4

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

(3S,4R)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide (PubChem CID 155024481) has the molecular formula C19H20F6N4OS and a molecular weight of 466.45 g/mol. Its IUPAC name is (3S,4R)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S,4R)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
PubChem CID155024481
Molecular FormulaC19H20F6N4OS
Molecular Weight466.45 g/mol
Exact Mass466.13
IUPAC Name(3S,4R)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide
SMILESCN1C[C@H](C2=CC(C(F)(F)F)NN2C)[C@@H](C(=O)Nc2cccc(F)c2C(C)(F)F)C1=S
InChIInChI=1S/C19H20F6N4OS/c1-18(21,22)15-10(20)5-4-6-11(15)26-16(30)14-9(8-28(2)17(14)31)12-7-13(19(23,24)25)27-29(12)3/h4-7,9,13-14,27H,8H2,1-3H3,(H,26,30)/t9-,13?,14+/m1/s1
InChIKeyRJFNLKGGQSYBFW-XUXABGAHSA-N
XLogP3.65
TPSA47.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.45
LogP ≤ 53.65
H-Bond Donors ≤ 52
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)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
The IUPAC name of (3S,4R)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide (CID 155024481) is (3S,4R)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide.
What is the SMILES notation for (3S,4R)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
The canonical SMILES for (3S,4R)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide is CN1C[C@H](C2=CC(C(F)(F)F)NN2C)[C@@H](C(=O)Nc2cccc(F)c2C(C)(F)F)C1=S.
What is the InChIKey of (3S,4R)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
The InChIKey is RJFNLKGGQSYBFW-XUXABGAHSA-N. The full InChI is InChI=1S/C19H20F6N4OS/c1-18(21,22)15-10(20)5-4-6-11(15)26-16(30)14-9(8-28(2)17(14)31)12-7-13(19(23,24)25)27-29(12)3/h4-7,9,13-14,27H,8H2,1-3H3,(H,26,30)/t9-,13?,14+/m1/s1.
What are the key properties of (3S,4R)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide?
(3S,4R)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide has a molecular weight of 466.45 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-N-[2-(1,1-difluoroethyl)-3-fluorophenyl]-1-methyl-4-[2-methyl-5-(trifluoromethyl)-1,5-dihydropyrazol-3-yl]-2-sulfanylidenepyrrolidine-3-carboxamide is sourced from PubChem (CID 155024481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).