3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol

C29H27ClFN3O3 — CID 167074207

About 3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol

3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol (PubChem CID 167074207) has the molecular formula C29H27ClFN3O3 and a molecular weight of 520.00 g/mol. Its IUPAC name is 3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol.

Molecular Properties

• Compound Name: 3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol
• PubChem CID: 167074207
• Molecular Formula: C29H27ClFN3O3
• Molecular Weight: 520.00 g/mol
• Exact Mass: 519.17
• IUPAC Name: 3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol
• SMILES: Cc1ccnc(N2CC(O)(c3ccc(OCc4c(-c5ccc(F)cc5C)noc4C4CC4)cc3Cl)C2)c1
• InChI: InChI=1S/C29H27ClFN3O3/c1-17-9-10-32-26(11-17)34-15-29(35,16-34)24-8-6-21(13-25(24)30)36-14-23-27(33-37-28(23)19-3-4-19)22-7-5-20(31)12-18(22)2/h5-13,19,35H,3-4,14-16H2,1-2H3
• InChIKey: COXYSYWIQQPMLC-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 71.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.00
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol?

The IUPAC name of 3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol (CID 167074207) is 3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol.

What is the SMILES notation for 3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol?

The canonical SMILES for 3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol is Cc1ccnc(N2CC(O)(c3ccc(OCc4c(-c5ccc(F)cc5C)noc4C4CC4)cc3Cl)C2)c1.

What is the InChIKey of 3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol?

The InChIKey is COXYSYWIQQPMLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27ClFN3O3/c1-17-9-10-32-26(11-17)34-15-29(35,16-34)24-8-6-21(13-25(24)30)36-14-23-27(33-37-28(23)19-3-4-19)22-7-5-20(31)12-18(22)2/h5-13,19,35H,3-4,14-16H2,1-2H3.

What are the key properties of 3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol?

3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol has a molecular weight of 520.00 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-chloro-4-[[5-cyclopropyl-3-(4-fluoro-2-methylphenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-1-(4-methyl-2-pyridinyl)azetidin-3-ol is sourced from PubChem (CID 167074207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).