6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid

C23H24F4N4O5 — CID 118019867

IUPAC6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)O)cn1
InChIInChI=1S/C23H24F4N4O5/c1-22(2,3)36-21(35)31-11-13(24)6-17(31)19(32)30-9-14-7-15(16(10-28-14)20(33)34)12-4-5-18(29-8-12)23(25,26)27/h4-5,7-8,10,13,17H,6,9,11H2,1-3H3,(H,30,32)(H,33,34)/t13-,17+/m1/s1
InChIKeyUGLNYSVIHKFYOE-DYVFJYSZSA-N
MW512.46 g/mol
LogP3.82
Rot. Bonds5

About 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid

6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 118019867) has the molecular formula C23H24F4N4O5 and a molecular weight of 512.46 g/mol. Its IUPAC name is 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID118019867
Molecular FormulaC23H24F4N4O5
Molecular Weight512.46 g/mol
Exact Mass512.17
IUPAC Name6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)O)cn1
InChIInChI=1S/C23H24F4N4O5/c1-22(2,3)36-21(35)31-11-13(24)6-17(31)19(32)30-9-14-7-15(16(10-28-14)20(33)34)12-4-5-18(29-8-12)23(25,26)27/h4-5,7-8,10,13,17H,6,9,11H2,1-3H3,(H,30,32)(H,33,34)/t13-,17+/m1/s1
InChIKeyUGLNYSVIHKFYOE-DYVFJYSZSA-N
XLogP3.82
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.46
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid (CID 118019867) is 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)nc2)c(C(=O)O)cn1.
What is the InChIKey of 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is UGLNYSVIHKFYOE-DYVFJYSZSA-N. The full InChI is InChI=1S/C23H24F4N4O5/c1-22(2,3)36-21(35)31-11-13(24)6-17(31)19(32)30-9-14-7-15(16(10-28-14)20(33)34)12-4-5-18(29-8-12)23(25,26)27/h4-5,7-8,10,13,17H,6,9,11H2,1-3H3,(H,30,32)(H,33,34)/t13-,17+/m1/s1.
What are the key properties of 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid?
6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 512.46 g/mol, XLogP of 3.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-4-[6-(trifluoromethyl)-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118019867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).