5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid

C21H28FN3O5 — CID 68940126

IUPAC5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CCN(c2nc(CN3CCCC3=O)c(C(=O)O)cc2F)CC1
InChIInChI=1S/C21H28FN3O5/c1-21(2,3)30-20(29)13-6-9-24(10-7-13)18-15(22)11-14(19(27)28)16(23-18)12-25-8-4-5-17(25)26/h11,13H,4-10,12H2,1-3H3,(H,27,28)
InChIKeyRJEPIKHGEFVORI-UHFFFAOYSA-N
MW421.47 g/mol
LogP2.60
Rot. Bonds5

About 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid

5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid (PubChem CID 68940126) has the molecular formula C21H28FN3O5 and a molecular weight of 421.47 g/mol. Its IUPAC name is 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid
PubChem CID68940126
Molecular FormulaC21H28FN3O5
Molecular Weight421.47 g/mol
Exact Mass421.20
IUPAC Name5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)C1CCN(c2nc(CN3CCCC3=O)c(C(=O)O)cc2F)CC1
InChIInChI=1S/C21H28FN3O5/c1-21(2,3)30-20(29)13-6-9-24(10-7-13)18-15(22)11-14(19(27)28)16(23-18)12-25-8-4-5-17(25)26/h11,13H,4-10,12H2,1-3H3,(H,27,28)
InChIKeyRJEPIKHGEFVORI-UHFFFAOYSA-N
XLogP2.60
TPSA100.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.47
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid?
The IUPAC name of 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid (CID 68940126) is 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid?
The canonical SMILES for 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)C1CCN(c2nc(CN3CCCC3=O)c(C(=O)O)cc2F)CC1.
What is the InChIKey of 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid?
The InChIKey is RJEPIKHGEFVORI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O5/c1-21(2,3)30-20(29)13-6-9-24(10-7-13)18-15(22)11-14(19(27)28)16(23-18)12-25-8-4-5-17(25)26/h11,13H,4-10,12H2,1-3H3,(H,27,28).
What are the key properties of 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid?
5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid has a molecular weight of 421.47 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-1-yl]-2-[(2-oxopyrrolidin-1-yl)methyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 68940126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).