6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-methylpyridine-3-carboxamide

C29H23Cl3F2N4O4 — CID 164803523

About 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-methylpyridine-3-carboxamide

6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-methylpyridine-3-carboxamide (PubChem CID 164803523) has the molecular formula C29H23Cl3F2N4O4 and a molecular weight of 635.88 g/mol. Its IUPAC name is 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-methylpyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-methylpyridine-3-carboxamide
• PubChem CID: 164803523
• Molecular Formula: C29H23Cl3F2N4O4
• Molecular Weight: 635.88 g/mol
• Exact Mass: 634.08
• IUPAC Name: 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-methylpyridine-3-carboxamide
• SMILES: CNC(=O)c1cnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cc(F)cc5Cl)noc4C4CC4)cc3Cl)C2)c(F)c1
• InChI: InChI=1S/C29H23Cl3F2N4O4/c1-35-28(39)15-6-23(34)27(36-10-15)38-12-29(40,13-38)19-5-4-17(9-20(19)30)41-11-18-25(37-42-26(18)14-2-3-14)24-21(31)7-16(33)8-22(24)32/h4-10,14,40H,2-3,11-13H2,1H3,(H,35,39)
• InChIKey: CCYJXVQSIJMCFD-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 100.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.88
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-methylpyridine-3-carboxamide?

The IUPAC name of 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-methylpyridine-3-carboxamide (CID 164803523) is 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-methylpyridine-3-carboxamide.

What is the SMILES notation for 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-methylpyridine-3-carboxamide?

The canonical SMILES for 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-methylpyridine-3-carboxamide is CNC(=O)c1cnc(N2CC(O)(c3ccc(OCc4c(-c5c(Cl)cc(F)cc5Cl)noc4C4CC4)cc3Cl)C2)c(F)c1.

What is the InChIKey of 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-methylpyridine-3-carboxamide?

The InChIKey is CCYJXVQSIJMCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23Cl3F2N4O4/c1-35-28(39)15-6-23(34)27(36-10-15)38-12-29(40,13-38)19-5-4-17(9-20(19)30)41-11-18-25(37-42-26(18)14-2-3-14)24-21(31)7-16(33)8-22(24)32/h4-10,14,40H,2-3,11-13H2,1H3,(H,35,39).

What are the key properties of 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-methylpyridine-3-carboxamide?

6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-methylpyridine-3-carboxamide has a molecular weight of 635.88 g/mol, XLogP of 6.50, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-methylpyridine-3-carboxamide is sourced from PubChem (CID 164803523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).