(R)-N-[(1R)-1-[2-chloro-4-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

C28H28ClF3N4O4S — CID 59843093

About (R)-N-[(1R)-1-[2-chloro-4-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide

(R)-N-[(1R)-1-[2-chloro-4-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (PubChem CID 59843093) has the molecular formula C28H28ClF3N4O4S and a molecular weight of 609.07 g/mol. Its IUPAC name is (R)-N-[(1R)-1-[2-chloro-4-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

• Compound Name: (R)-N-[(1R)-1-[2-chloro-4-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
• PubChem CID: 59843093
• Molecular Formula: C28H28ClF3N4O4S
• Molecular Weight: 609.07 g/mol
• Exact Mass: 608.15
• IUPAC Name: (R)-N-[(1R)-1-[2-chloro-4-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide
• SMILES: COc1ccc2c(OCCn3nc(-c4ccc([C@@H](N[S@](=O)C(C)(C)C)C(F)(F)F)c(Cl)c4)ccc3=O)ccnc2c1
• InChI: InChI=1S/C28H28ClF3N4O4S/c1-27(2,3)41(38)35-26(28(30,31)32)19-7-5-17(15-21(19)29)22-9-10-25(37)36(34-22)13-14-40-24-11-12-33-23-16-18(39-4)6-8-20(23)24/h5-12,15-16,26,35H,13-14H2,1-4H3/t26-,41-/m1/s1
• InChIKey: AZQSTYINFZLXTL-DMSFNOBKSA-N
• XLogP: 5.85
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.07
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (R)-N-[(1R)-1-[2-chloro-4-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?

The IUPAC name of (R)-N-[(1R)-1-[2-chloro-4-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide (CID 59843093) is (R)-N-[(1R)-1-[2-chloro-4-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide.

What is the SMILES notation for (R)-N-[(1R)-1-[2-chloro-4-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?

The canonical SMILES for (R)-N-[(1R)-1-[2-chloro-4-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is COc1ccc2c(OCCn3nc(-c4ccc([C@@H](N[S@](=O)C(C)(C)C)C(F)(F)F)c(Cl)c4)ccc3=O)ccnc2c1.

What is the InChIKey of (R)-N-[(1R)-1-[2-chloro-4-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?

The InChIKey is AZQSTYINFZLXTL-DMSFNOBKSA-N. The full InChI is InChI=1S/C28H28ClF3N4O4S/c1-27(2,3)41(38)35-26(28(30,31)32)19-7-5-17(15-21(19)29)22-9-10-25(37)36(34-22)13-14-40-24-11-12-33-23-16-18(39-4)6-8-20(23)24/h5-12,15-16,26,35H,13-14H2,1-4H3/t26-,41-/m1/s1.

What are the key properties of (R)-N-[(1R)-1-[2-chloro-4-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide?

(R)-N-[(1R)-1-[2-chloro-4-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 609.07 g/mol, XLogP of 5.85, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (R)-N-[(1R)-1-[2-chloro-4-[1-[2-(7-methoxyquinolin-4-yl)oxyethyl]-6-oxopyridazin-3-yl]phenyl]-2,2,2-trifluoroethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 59843093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).