(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

C24H21F5N4O4S — CID 118019657

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H21F5N4O4S/c1-37-21-12-30-17(9-19(21)14-2-7-22(31-10-14)24(27,28)29)11-32-23(34)20-8-16(26)13-33(20)38(35,36)18-5-3-15(25)4-6-18/h2-7,9-10,12,16,20H,8,11,13H2,1H3,(H,32,34)/t16-,20+/m1/s1
InChIKeyUBMSHZLMEPQAEO-UZLBHIALSA-N
MW556.51 g/mol
LogP3.73
Rot. Bonds7

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019657) has the molecular formula C24H21F5N4O4S and a molecular weight of 556.51 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118019657
Molecular FormulaC24H21F5N4O4S
Molecular Weight556.51 g/mol
Exact Mass556.12
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C24H21F5N4O4S/c1-37-21-12-30-17(9-19(21)14-2-7-22(31-10-14)24(27,28)29)11-32-23(34)20-8-16(26)13-33(20)38(35,36)18-5-3-15(25)4-6-18/h2-7,9-10,12,16,20H,8,11,13H2,1H3,(H,32,34)/t16-,20+/m1/s1
InChIKeyUBMSHZLMEPQAEO-UZLBHIALSA-N
XLogP3.73
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 118019657) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is COc1cnc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is UBMSHZLMEPQAEO-UZLBHIALSA-N. The full InChI is InChI=1S/C24H21F5N4O4S/c1-37-21-12-30-17(9-19(21)14-2-7-22(31-10-14)24(27,28)29)11-32-23(34)20-8-16(26)13-33(20)38(35,36)18-5-3-15(25)4-6-18/h2-7,9-10,12,16,20H,8,11,13H2,1H3,(H,32,34)/t16-,20+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 556.51 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).