5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid

C24H27F3N4O5 — CID 122534137

IUPAC5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(CF)c(C(=O)O)c3)ncc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27F3N4O5/c1-12-16(26)7-20(31(12)23(35)36-24(2,3)4)21(32)30-9-13-6-18(29-11-17(13)27)14-5-15(22(33)34)19(8-25)28-10-14/h5-6,10-12,16,20H,7-9H2,1-4H3,(H,30,32)(H,33,34)/t12-,16+,20-/m0/s1
InChIKeyGUEQXBLNYPHFPG-KRYHZZBUSA-N
MW508.50 g/mol
LogP3.80
Rot. Bonds6

About 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid

5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid (PubChem CID 122534137) has the molecular formula C24H27F3N4O5 and a molecular weight of 508.50 g/mol. Its IUPAC name is 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid
PubChem CID122534137
Molecular FormulaC24H27F3N4O5
Molecular Weight508.50 g/mol
Exact Mass508.19
IUPAC Name5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid
SMILESC[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(CF)c(C(=O)O)c3)ncc2F)N1C(=O)OC(C)(C)C
InChIInChI=1S/C24H27F3N4O5/c1-12-16(26)7-20(31(12)23(35)36-24(2,3)4)21(32)30-9-13-6-18(29-11-17(13)27)14-5-15(22(33)34)19(8-25)28-10-14/h5-6,10-12,16,20H,7-9H2,1-4H3,(H,30,32)(H,33,34)/t12-,16+,20-/m0/s1
InChIKeyGUEQXBLNYPHFPG-KRYHZZBUSA-N
XLogP3.80
TPSA121.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.50
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid?
The IUPAC name of 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid (CID 122534137) is 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid.
What is the SMILES notation for 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid?
The canonical SMILES for 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid is C[C@H]1[C@H](F)C[C@@H](C(=O)NCc2cc(-c3cnc(CF)c(C(=O)O)c3)ncc2F)N1C(=O)OC(C)(C)C.
What is the InChIKey of 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid?
The InChIKey is GUEQXBLNYPHFPG-KRYHZZBUSA-N. The full InChI is InChI=1S/C24H27F3N4O5/c1-12-16(26)7-20(31(12)23(35)36-24(2,3)4)21(32)30-9-13-6-18(29-11-17(13)27)14-5-15(22(33)34)19(8-25)28-10-14/h5-6,10-12,16,20H,7-9H2,1-4H3,(H,30,32)(H,33,34)/t12-,16+,20-/m0/s1.
What are the key properties of 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid?
5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid has a molecular weight of 508.50 g/mol, XLogP of 3.80, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-4-[[[(2S,4R,5S)-4-fluoro-5-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]amino]methyl]-2-pyridinyl]-2-(fluoromethyl)pyridine-3-carboxylic acid is sourced from PubChem (CID 122534137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).