6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid

C16H21ClFN3O4 — CID 58440293

IUPAC6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2cc(Cl)ncc2C(=O)O)[C@H](F)C1
InChIInChI=1S/C16H21ClFN3O4/c1-16(2,3)25-15(24)21-5-4-11(10(18)8-21)20-12-6-13(17)19-7-9(12)14(22)23/h6-7,10-11H,4-5,8H2,1-3H3,(H,19,20)(H,22,23)/t10-,11+/m1/s1
InChIKeyWIIPQOIIHVGETO-MNOVXSKESA-N
MW373.81 g/mol
LogP3.19
Rot. Bonds3

About 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid

6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid (PubChem CID 58440293) has the molecular formula C16H21ClFN3O4 and a molecular weight of 373.81 g/mol. Its IUPAC name is 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid
PubChem CID58440293
Molecular FormulaC16H21ClFN3O4
Molecular Weight373.81 g/mol
Exact Mass373.12
IUPAC Name6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid
SMILESCC(C)(C)OC(=O)N1CC[C@H](Nc2cc(Cl)ncc2C(=O)O)[C@H](F)C1
InChIInChI=1S/C16H21ClFN3O4/c1-16(2,3)25-15(24)21-5-4-11(10(18)8-21)20-12-6-13(17)19-7-9(12)14(22)23/h6-7,10-11H,4-5,8H2,1-3H3,(H,19,20)(H,22,23)/t10-,11+/m1/s1
InChIKeyWIIPQOIIHVGETO-MNOVXSKESA-N
XLogP3.19
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.81
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid (CID 58440293) is 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid is CC(C)(C)OC(=O)N1CC[C@H](Nc2cc(Cl)ncc2C(=O)O)[C@H](F)C1.
What is the InChIKey of 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is WIIPQOIIHVGETO-MNOVXSKESA-N. The full InChI is InChI=1S/C16H21ClFN3O4/c1-16(2,3)25-15(24)21-5-4-11(10(18)8-21)20-12-6-13(17)19-7-9(12)14(22)23/h6-7,10-11H,4-5,8H2,1-3H3,(H,19,20)(H,22,23)/t10-,11+/m1/s1.
What are the key properties of 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid?
6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 373.81 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-[[(3R,4S)-3-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 58440293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).