5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid

C28H22Cl3N3O4 — CID 134458105

About 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid

5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid (PubChem CID 134458105) has the molecular formula C28H22Cl3N3O4 and a molecular weight of 570.86 g/mol. Its IUPAC name is 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid
• PubChem CID: 134458105
• Molecular Formula: C28H22Cl3N3O4
• Molecular Weight: 570.86 g/mol
• Exact Mass: 569.07
• IUPAC Name: 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid
• SMILES: CC1(c2cncc(C(=O)O)c2)CC1c1ccc(OCc2c(-c3c(Cl)cncc3Cl)noc2C2CC2)cc1Cl
• InChI: InChI=1S/C28H22Cl3N3O4/c1-28(16-6-15(27(35)36)9-32-10-16)8-20(28)18-5-4-17(7-21(18)29)37-13-19-25(34-38-26(19)14-2-3-14)24-22(30)11-33-12-23(24)31/h4-7,9-12,14,20H,2-3,8,13H2,1H3,(H,35,36)
• InChIKey: RMGLXAOGEGKHMN-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 98.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.86
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid?

The IUPAC name of 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid (CID 134458105) is 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid.

What is the SMILES notation for 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid?

The canonical SMILES for 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid is CC1(c2cncc(C(=O)O)c2)CC1c1ccc(OCc2c(-c3c(Cl)cncc3Cl)noc2C2CC2)cc1Cl.

What is the InChIKey of 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid?

The InChIKey is RMGLXAOGEGKHMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22Cl3N3O4/c1-28(16-6-15(27(35)36)9-32-10-16)8-20(28)18-5-4-17(7-21(18)29)37-13-19-25(34-38-26(19)14-2-3-14)24-22(30)11-33-12-23(24)31/h4-7,9-12,14,20H,2-3,8,13H2,1H3,(H,35,36).

What are the key properties of 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid?

5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid has a molecular weight of 570.86 g/mol, XLogP of 7.69, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-chloro-4-[[5-cyclopropyl-3-(3,5-dichloro-4-pyridinyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-methylcyclopropyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 134458105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).