4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid

C22H16ClF2N3O6 — CID 91475872

About 4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid

4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid (PubChem CID 91475872) has the molecular formula C22H16ClF2N3O6 and a molecular weight of 491.83 g/mol. Its IUPAC name is 4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid.

Molecular Properties

• Compound Name: 4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid
• PubChem CID: 91475872
• Molecular Formula: C22H16ClF2N3O6
• Molecular Weight: 491.83 g/mol
• Exact Mass: 491.07
• IUPAC Name: 4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid
• SMILES: O=C(O)C1=C(c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)CCN(C(=O)O)C1
• InChI: InChI=1S/C22H16ClF2N3O6/c23-20-16(25)3-2-15(24)19(20)17-7-12(34-27-17)10-33-18-4-1-11(8-26-18)13-5-6-28(22(31)32)9-14(13)21(29)30/h1-4,7-8H,5-6,9-10H2,(H,29,30)(H,31,32)
• InChIKey: LBIRBOMBCRLNKU-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 125.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.83
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid?

The IUPAC name of 4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid (CID 91475872) is 4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid.

What is the SMILES notation for 4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid?

The canonical SMILES for 4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid is O=C(O)C1=C(c2ccc(OCc3cc(-c4c(F)ccc(F)c4Cl)no3)nc2)CCN(C(=O)O)C1.

What is the InChIKey of 4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid?

The InChIKey is LBIRBOMBCRLNKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF2N3O6/c23-20-16(25)3-2-15(24)19(20)17-7-12(34-27-17)10-33-18-4-1-11(8-26-18)13-5-6-28(22(31)32)9-14(13)21(29)30/h1-4,7-8H,5-6,9-10H2,(H,29,30)(H,31,32).

What are the key properties of 4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid?

4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid has a molecular weight of 491.83 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-[[3-(2-chloro-3,6-difluorophenyl)-1,2-oxazol-5-yl]methoxy]-3-pyridinyl]-3,6-dihydro-2H-pyridine-1,5-dicarboxylic acid is sourced from PubChem (CID 91475872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).