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

C24H25F4N3O5 — CID 118019794

IUPAC4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncc1C(=O)O
InChIInChI=1S/C24H25F4N3O5/c1-23(2,3)36-22(35)31-12-16(25)9-19(31)20(32)30-10-14-8-18(29-11-17(14)21(33)34)13-4-6-15(7-5-13)24(26,27)28/h4-8,11,16,19H,9-10,12H2,1-3H3,(H,30,32)(H,33,34)/t16-,19+/m1/s1
InChIKeyQCKCKXFDCYOWRN-APWZRJJASA-N
MW511.47 g/mol
LogP4.43
Rot. Bonds5

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

4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (PubChem CID 118019794) has the molecular formula C24H25F4N3O5 and a molecular weight of 511.47 g/mol. Its IUPAC name is 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
PubChem CID118019794
Molecular FormulaC24H25F4N3O5
Molecular Weight511.47 g/mol
Exact Mass511.17
IUPAC Name4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1C[C@H](F)C[C@H]1C(=O)NCc1cc(-c2ccc(C(F)(F)F)cc2)ncc1C(=O)O
InChIInChI=1S/C24H25F4N3O5/c1-23(2,3)36-22(35)31-12-16(25)9-19(31)20(32)30-10-14-8-18(29-11-17(14)21(33)34)13-4-6-15(7-5-13)24(26,27)28/h4-8,11,16,19H,9-10,12H2,1-3H3,(H,30,32)(H,33,34)/t16-,19+/m1/s1
InChIKeyQCKCKXFDCYOWRN-APWZRJJASA-N
XLogP4.43
TPSA108.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.47
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The IUPAC name of 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid (CID 118019794) is 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]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)cc2)ncc1C(=O)O.
What is the InChIKey of 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
The InChIKey is QCKCKXFDCYOWRN-APWZRJJASA-N. The full InChI is InChI=1S/C24H25F4N3O5/c1-23(2,3)36-22(35)31-12-16(25)9-19(31)20(32)30-10-14-8-18(29-11-17(14)21(33)34)13-4-6-15(7-5-13)24(26,27)28/h4-8,11,16,19H,9-10,12H2,1-3H3,(H,30,32)(H,33,34)/t16-,19+/m1/s1.
What are the key properties of 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid?
4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid has a molecular weight of 511.47 g/mol, XLogP of 4.43, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2S,4R)-4-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-6-[4-(trifluoromethyl)phenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 118019794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).