6-amino-5-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]pyridine-3-carboxylic acid

C16H21F2N3O5 — CID 122439085

IUPAC6-amino-5-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(COc2cc(C(=O)O)cnc2N)C(F)(F)C1
InChIInChI=1S/C16H21F2N3O5/c1-15(2,3)26-14(24)21-6-10(16(17,18)8-21)7-25-11-4-9(13(22)23)5-20-12(11)19/h4-5,10H,6-8H2,1-3H3,(H2,19,20)(H,22,23)
InChIKeyIYKLXMYMUSCBHE-UHFFFAOYSA-N
MW373.36 g/mol
LogP2.24
Rot. Bonds4

About 6-amino-5-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]pyridine-3-carboxylic acid

6-amino-5-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]pyridine-3-carboxylic acid (PubChem CID 122439085) has the molecular formula C16H21F2N3O5 and a molecular weight of 373.36 g/mol. Its IUPAC name is 6-amino-5-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-amino-5-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]pyridine-3-carboxylic acid
PubChem CID122439085
Molecular FormulaC16H21F2N3O5
Molecular Weight373.36 g/mol
Exact Mass373.14
IUPAC Name6-amino-5-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC(COc2cc(C(=O)O)cnc2N)C(F)(F)C1
InChIInChI=1S/C16H21F2N3O5/c1-15(2,3)26-14(24)21-6-10(16(17,18)8-21)7-25-11-4-9(13(22)23)5-20-12(11)19/h4-5,10H,6-8H2,1-3H3,(H2,19,20)(H,22,23)
InChIKeyIYKLXMYMUSCBHE-UHFFFAOYSA-N
XLogP2.24
TPSA114.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.36
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]pyridine-3-carboxylic acid?
The IUPAC name of 6-amino-5-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]pyridine-3-carboxylic acid (CID 122439085) is 6-amino-5-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-amino-5-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]pyridine-3-carboxylic acid?
The canonical SMILES for 6-amino-5-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC(COc2cc(C(=O)O)cnc2N)C(F)(F)C1.
What is the InChIKey of 6-amino-5-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]pyridine-3-carboxylic acid?
The InChIKey is IYKLXMYMUSCBHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21F2N3O5/c1-15(2,3)26-14(24)21-6-10(16(17,18)8-21)7-25-11-4-9(13(22)23)5-20-12(11)19/h4-5,10H,6-8H2,1-3H3,(H2,19,20)(H,22,23).
What are the key properties of 6-amino-5-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]pyridine-3-carboxylic acid?
6-amino-5-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]pyridine-3-carboxylic acid has a molecular weight of 373.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[[4,4-difluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methoxy]pyridine-3-carboxylic acid is sourced from PubChem (CID 122439085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).