6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-(2-nitrososulfanylethyl)pyridine-3-carboxamide

C31H27Cl2F2N5O5S — CID 167073984

About 6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-(2-nitrososulfanylethyl)pyridine-3-carboxamide

6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-(2-nitrososulfanylethyl)pyridine-3-carboxamide (PubChem CID 167073984) has the molecular formula C31H27Cl2F2N5O5S and a molecular weight of 690.56 g/mol. Its IUPAC name is 6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-(2-nitrososulfanylethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-(2-nitrososulfanylethyl)pyridine-3-carboxamide
• PubChem CID: 167073984
• Molecular Formula: C31H27Cl2F2N5O5S
• Molecular Weight: 690.56 g/mol
• Exact Mass: 689.11
• IUPAC Name: 6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-(2-nitrososulfanylethyl)pyridine-3-carboxamide
• SMILES: Cc1cc(F)cc(Cl)c1-c1noc(C2CC2)c1COc1ccc(C2(O)CN(c3ncc(C(=O)NCCSN=O)cc3F)C2)c(Cl)c1
• InChI: InChI=1S/C31H27Cl2F2N5O5S/c1-16-8-19(34)10-24(33)26(16)27-21(28(45-38-27)17-2-3-17)13-44-20-4-5-22(23(32)11-20)31(42)14-40(15-31)29-25(35)9-18(12-37-29)30(41)36-6-7-46-39-43/h4-5,8-12,17,42H,2-3,6-7,13-15H2,1H3,(H,36,41)
• InChIKey: LYRNDVOUPBWCOV-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 130.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.56
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-(2-nitrososulfanylethyl)pyridine-3-carboxamide (CID 167073984) is 6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-(2-nitrososulfanylethyl)pyridine-3-carboxamide.

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

The canonical SMILES for 6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-(2-nitrososulfanylethyl)pyridine-3-carboxamide is Cc1cc(F)cc(Cl)c1-c1noc(C2CC2)c1COc1ccc(C2(O)CN(c3ncc(C(=O)NCCSN=O)cc3F)C2)c(Cl)c1.

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

The InChIKey is LYRNDVOUPBWCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27Cl2F2N5O5S/c1-16-8-19(34)10-24(33)26(16)27-21(28(45-38-27)17-2-3-17)13-44-20-4-5-22(23(32)11-20)31(42)14-40(15-31)29-25(35)9-18(12-37-29)30(41)36-6-7-46-39-43/h4-5,8-12,17,42H,2-3,6-7,13-15H2,1H3,(H,36,41).

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

6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-(2-nitrososulfanylethyl)pyridine-3-carboxamide has a molecular weight of 690.56 g/mol, XLogP of 6.94, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[3-[2-chloro-4-[[3-(2-chloro-4-fluoro-6-methylphenyl)-5-cyclopropyl-1,2-oxazol-4-yl]methoxy]phenyl]-3-hydroxyazetidin-1-yl]-5-fluoro-N-(2-nitrososulfanylethyl)pyridine-3-carboxamide is sourced from PubChem (CID 167073984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).