6-[3-[4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-3-nitrosoazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid

C29H22Cl2F2N4O5 — CID 139422045

About 6-[3-[4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-3-nitrosoazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid

6-[3-[4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-3-nitrosoazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid (PubChem CID 139422045) has the molecular formula C29H22Cl2F2N4O5 and a molecular weight of 615.42 g/mol. Its IUPAC name is 6-[3-[4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-3-nitrosoazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid.

Molecular Properties

• Compound Name: 6-[3-[4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-3-nitrosoazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid
• PubChem CID: 139422045
• Molecular Formula: C29H22Cl2F2N4O5
• Molecular Weight: 615.42 g/mol
• Exact Mass: 614.09
• IUPAC Name: 6-[3-[4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-3-nitrosoazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid
• SMILES: Cc1cc(OCc2c(-c3c(Cl)cc(F)cc3Cl)noc2C2CC2)ccc1C1(N=O)CN(c2ncc(C(=O)O)cc2F)C1
• InChI: InChI=1S/C29H22Cl2F2N4O5/c1-14-6-18(4-5-20(14)29(36-40)12-37(13-29)27-23(33)7-16(10-34-27)28(38)39)41-11-19-25(35-42-26(19)15-2-3-15)24-21(30)8-17(32)9-22(24)31/h4-10,15H,2-3,11-13H2,1H3,(H,38,39)
• InChIKey: AWICEGVBYFFGKN-UHFFFAOYSA-N
• XLogP: 7.27
• TPSA: 118.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.42
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-3-nitrosoazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid?

The IUPAC name of 6-[3-[4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-3-nitrosoazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid (CID 139422045) is 6-[3-[4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-3-nitrosoazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid.

What is the SMILES notation for 6-[3-[4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-3-nitrosoazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid?

The canonical SMILES for 6-[3-[4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-3-nitrosoazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid is Cc1cc(OCc2c(-c3c(Cl)cc(F)cc3Cl)noc2C2CC2)ccc1C1(N=O)CN(c2ncc(C(=O)O)cc2F)C1.

What is the InChIKey of 6-[3-[4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-3-nitrosoazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid?

The InChIKey is AWICEGVBYFFGKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22Cl2F2N4O5/c1-14-6-18(4-5-20(14)29(36-40)12-37(13-29)27-23(33)7-16(10-34-27)28(38)39)41-11-19-25(35-42-26(19)15-2-3-15)24-21(30)8-17(32)9-22(24)31/h4-10,15H,2-3,11-13H2,1H3,(H,38,39).

What are the key properties of 6-[3-[4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-3-nitrosoazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid?

6-[3-[4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-3-nitrosoazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid has a molecular weight of 615.42 g/mol, XLogP of 7.27, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[4-[[5-cyclopropyl-3-(2,6-dichloro-4-fluorophenyl)-1,2-oxazol-4-yl]methoxy]-2-methylphenyl]-3-nitrosoazetidin-1-yl]-5-fluoropyridine-3-carboxylic acid is sourced from PubChem (CID 139422045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).