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

C25H23F5N4O4S — CID 118019664

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-2-methylpyrrolidine-2-carboxamide
SMILESCOc1cnc(CNC(=O)[C@]2(C)C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C25H23F5N4O4S/c1-24(10-17(27)14-34(24)39(36,37)19-6-4-16(26)5-7-19)23(35)33-12-18-9-20(21(38-2)13-31-18)15-3-8-22(32-11-15)25(28,29)30/h3-9,11,13,17H,10,12,14H2,1-2H3,(H,33,35)/t17-,24+/m1/s1
InChIKeyGASNKOLBLYALAK-OSPHWJPCSA-N
MW570.54 g/mol
LogP4.12
Rot. Bonds7

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

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-2-methylpyrrolidine-2-carboxamide (PubChem CID 118019664) has the molecular formula C25H23F5N4O4S and a molecular weight of 570.54 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]-2-methylpyrrolidine-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]-2-methylpyrrolidine-2-carboxamide
PubChem CID118019664
Molecular FormulaC25H23F5N4O4S
Molecular Weight570.54 g/mol
Exact Mass570.14
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-2-methylpyrrolidine-2-carboxamide
SMILESCOc1cnc(CNC(=O)[C@]2(C)C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(C(F)(F)F)nc1
InChIInChI=1S/C25H23F5N4O4S/c1-24(10-17(27)14-34(24)39(36,37)19-6-4-16(26)5-7-19)23(35)33-12-18-9-20(21(38-2)13-31-18)15-3-8-22(32-11-15)25(28,29)30/h3-9,11,13,17H,10,12,14H2,1-2H3,(H,33,35)/t17-,24+/m1/s1
InChIKeyGASNKOLBLYALAK-OSPHWJPCSA-N
XLogP4.12
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

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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]-2-methylpyrrolidine-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]-2-methylpyrrolidine-2-carboxamide (CID 118019664) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-2-methylpyrrolidine-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]-2-methylpyrrolidine-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]-2-methylpyrrolidine-2-carboxamide is COc1cnc(CNC(=O)[C@]2(C)C[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]-2-methylpyrrolidine-2-carboxamide?
The InChIKey is GASNKOLBLYALAK-OSPHWJPCSA-N. The full InChI is InChI=1S/C25H23F5N4O4S/c1-24(10-17(27)14-34(24)39(36,37)19-6-4-16(26)5-7-19)23(35)33-12-18-9-20(21(38-2)13-31-18)15-3-8-22(32-11-15)25(28,29)30/h3-9,11,13,17H,10,12,14H2,1-2H3,(H,33,35)/t17-,24+/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]-2-methylpyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-2-methylpyrrolidine-2-carboxamide has a molecular weight of 570.54 g/mol, XLogP of 4.12, 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]-2-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118019664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).