6-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid

C16H14F2N4O7 — CID 123391597

IUPAC6-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccn(C3OC(CO)C(O)C3(F)F)c(=O)n2)nc1
InChIInChI=1S/C16H14F2N4O7/c17-16(18)11(24)9(6-23)29-14(16)22-4-3-10(21-15(22)28)20-12(25)8-2-1-7(5-19-8)13(26)27/h1-5,9,11,14,23-24H,6H2,(H,26,27)(H,20,21,25,28)
InChIKeyQFKCFVQGXTVKOU-UHFFFAOYSA-N
MW412.31 g/mol
LogP-0.53
Rot. Bonds5

About 6-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid

6-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid (PubChem CID 123391597) has the molecular formula C16H14F2N4O7 and a molecular weight of 412.31 g/mol. Its IUPAC name is 6-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid
PubChem CID123391597
Molecular FormulaC16H14F2N4O7
Molecular Weight412.31 g/mol
Exact Mass412.08
IUPAC Name6-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid
SMILESO=C(O)c1ccc(C(=O)Nc2ccn(C3OC(CO)C(O)C3(F)F)c(=O)n2)nc1
InChIInChI=1S/C16H14F2N4O7/c17-16(18)11(24)9(6-23)29-14(16)22-4-3-10(21-15(22)28)20-12(25)8-2-1-7(5-19-8)13(26)27/h1-5,9,11,14,23-24H,6H2,(H,26,27)(H,20,21,25,28)
InChIKeyQFKCFVQGXTVKOU-UHFFFAOYSA-N
XLogP-0.53
TPSA163.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.31
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

6-[[(2S)-3-(oxan-4-yl)-2-[2-oxo-5-(trifluoromethyl)pyrazin-1-yl]propanoyl]amino]pyridine-3-carboxylic acid
CID 46864734
dodecyl 3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-2-carboxylate
CID 60201197
undecyl 3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-2-carboxylate
CID 60201198
dodecyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate
CID 60201364
dodecyl 5-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-2-carboxylate
CID 60201365
undecyl 6-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylate
CID 60201366
undecyl 5-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-2-carboxylate
CID 60201367
undecyl 2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-4-carboxylate
CID 60201528
undecyl 3-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-4-carboxylate
CID 60201529
dodecyl 2-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-4-carboxylate
CID 60201530
dodecyl 4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-2-carboxylate
CID 60201531
4-[[1-[(2R,4R,5R)-3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]-3-dodecylpyridine-2-carboxylic acid
CID 66771573

Frequently Asked Questions

What is the IUPAC name of 6-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid (CID 123391597) is 6-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid is O=C(O)c1ccc(C(=O)Nc2ccn(C3OC(CO)C(O)C3(F)F)c(=O)n2)nc1.
What is the InChIKey of 6-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid?
The InChIKey is QFKCFVQGXTVKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2N4O7/c17-16(18)11(24)9(6-23)29-14(16)22-4-3-10(21-15(22)28)20-12(25)8-2-1-7(5-19-8)13(26)27/h1-5,9,11,14,23-24H,6H2,(H,26,27)(H,20,21,25,28).
What are the key properties of 6-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid?
6-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid has a molecular weight of 412.31 g/mol, XLogP of -0.53, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[1-[3,3-difluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]carbamoyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 123391597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).