2-[3-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylic acid

C19H20F2N4O4 — CID 175704346

IUPAC2-[3-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylic acid
SMILESO=C(CCN1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1)Nc1ncccc1C(=O)O
InChIInChI=1S/C19H20F2N4O4/c20-19(21)6-9-25(11-14(19)12-3-4-15(26)23-10-12)8-5-16(27)24-17-13(18(28)29)2-1-7-22-17/h1-4,7,10,14H,5-6,8-9,11H2,(H,23,26)(H,28,29)(H,22,24,27)/t14-/m1/s1
InChIKeyJRGKIPVMSREHOZ-CQSZACIVSA-N
MW406.39 g/mol
LogP1.92
Rot. Bonds6

About 2-[3-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylic acid

2-[3-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylic acid (PubChem CID 175704346) has the molecular formula C19H20F2N4O4 and a molecular weight of 406.39 g/mol. Its IUPAC name is 2-[3-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name2-[3-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylic acid
PubChem CID175704346
Molecular FormulaC19H20F2N4O4
Molecular Weight406.39 g/mol
Exact Mass406.15
IUPAC Name2-[3-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylic acid
SMILESO=C(CCN1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1)Nc1ncccc1C(=O)O
InChIInChI=1S/C19H20F2N4O4/c20-19(21)6-9-25(11-14(19)12-3-4-15(26)23-10-12)8-5-16(27)24-17-13(18(28)29)2-1-7-22-17/h1-4,7,10,14H,5-6,8-9,11H2,(H,23,26)(H,28,29)(H,22,24,27)/t14-/m1/s1
InChIKeyJRGKIPVMSREHOZ-CQSZACIVSA-N
XLogP1.92
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylic acid?
The IUPAC name of 2-[3-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylic acid (CID 175704346) is 2-[3-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylic acid.
What is the SMILES notation for 2-[3-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylic acid?
The canonical SMILES for 2-[3-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylic acid is O=C(CCN1CCC(F)(F)[C@@H](c2ccc(=O)[nH]c2)C1)Nc1ncccc1C(=O)O.
What is the InChIKey of 2-[3-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylic acid?
The InChIKey is JRGKIPVMSREHOZ-CQSZACIVSA-N. The full InChI is InChI=1S/C19H20F2N4O4/c20-19(21)6-9-25(11-14(19)12-3-4-15(26)23-10-12)8-5-16(27)24-17-13(18(28)29)2-1-7-22-17/h1-4,7,10,14H,5-6,8-9,11H2,(H,23,26)(H,28,29)(H,22,24,27)/t14-/m1/s1.
What are the key properties of 2-[3-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylic acid?
2-[3-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylic acid has a molecular weight of 406.39 g/mol, XLogP of 1.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(3S)-4,4-difluoro-3-(6-oxo-1H-pyridin-3-yl)piperidin-1-yl]propanoylamino]pyridine-3-carboxylic acid is sourced from PubChem (CID 175704346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).