5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindazole-3-carboxylic acid

C31H25Cl3N4O4 — CID 130294459

About 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindazole-3-carboxylic acid

5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindazole-3-carboxylic acid (PubChem CID 130294459) has the molecular formula C31H25Cl3N4O4 and a molecular weight of 623.92 g/mol. Its IUPAC name is 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindazole-3-carboxylic acid.

Molecular Properties

• Compound Name: 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindazole-3-carboxylic acid
• PubChem CID: 130294459
• Molecular Formula: C31H25Cl3N4O4
• Molecular Weight: 623.92 g/mol
• Exact Mass: 622.09
• IUPAC Name: 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindazole-3-carboxylic acid
• SMILES: Cn1nc(C(=O)O)c2cc(N3CC(c4ccc(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)cc4Cl)C3)ccc21
• InChI: InChI=1S/C31H25Cl3N4O4/c1-37-26-10-7-18(11-21(26)29(35-37)31(39)40)38-13-17(14-38)20-9-8-19(12-25(20)34)41-15-22-28(36-42-30(22)16-5-6-16)27-23(32)3-2-4-24(27)33/h2-4,7-12,16-17H,5-6,13-15H2,1H3,(H,39,40)
• InChIKey: WKLOWEPSROVZCF-UHFFFAOYSA-N
• XLogP: 7.95
• TPSA: 93.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.92
LogP ≤ 5	7.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindazole-3-carboxylic acid?

The IUPAC name of 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindazole-3-carboxylic acid (CID 130294459) is 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindazole-3-carboxylic acid.

What is the SMILES notation for 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindazole-3-carboxylic acid?

The canonical SMILES for 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindazole-3-carboxylic acid is Cn1nc(C(=O)O)c2cc(N3CC(c4ccc(OCc5c(-c6c(Cl)cccc6Cl)noc5C5CC5)cc4Cl)C3)ccc21.

What is the InChIKey of 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindazole-3-carboxylic acid?

The InChIKey is WKLOWEPSROVZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25Cl3N4O4/c1-37-26-10-7-18(11-21(26)29(35-37)31(39)40)38-13-17(14-38)20-9-8-19(12-25(20)34)41-15-22-28(36-42-30(22)16-5-6-16)27-23(32)3-2-4-24(27)33/h2-4,7-12,16-17H,5-6,13-15H2,1H3,(H,39,40).

What are the key properties of 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindazole-3-carboxylic acid?

5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindazole-3-carboxylic acid has a molecular weight of 623.92 g/mol, XLogP of 7.95, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-chloro-4-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methoxy]phenyl]azetidin-1-yl]-1-methylindazole-3-carboxylic acid is sourced from PubChem (CID 130294459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).