2-[[4-[2-fluoro-4-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-3-methylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium

C27H37FN3O5S+ — CID 163779073

About 2-[[4-[2-fluoro-4-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-3-methylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium

2-[[4-[2-fluoro-4-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-3-methylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium (PubChem CID 163779073) has the molecular formula C27H37FN3O5S+ and a molecular weight of 534.67 g/mol. Its IUPAC name is 2-[[4-[2-fluoro-4-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-3-methylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium.

Molecular Properties

• Compound Name: 2-[[4-[2-fluoro-4-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-3-methylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium
• PubChem CID: 163779073
• Molecular Formula: C27H37FN3O5S+
• Molecular Weight: 534.67 g/mol
• Exact Mass: 534.24
• IUPAC Name: 2-[[4-[2-fluoro-4-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-3-methylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium
• SMILES: Cc1cn(COCC[S+](C)C)c2nccc(Oc3ccc(C[C@@H](CO)NC(=O)OC(C)(C)C)cc3F)c12
• InChI: InChI=1S/C27H36FN3O5S/c1-18-15-31(17-34-11-12-37(5)6)25-24(18)23(9-10-29-25)35-22-8-7-19(14-21(22)28)13-20(16-32)30-26(33)36-27(2,3)4/h7-10,14-15,20,32H,11-13,16-17H2,1-6H3/p+1/t20-/m0/s1
• InChIKey: MNANEQUHSWOBCI-FQEVSTJZSA-O
• XLogP: 4.56
• TPSA: 94.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	534.67
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[2-fluoro-4-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-3-methylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium?

The IUPAC name of 2-[[4-[2-fluoro-4-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-3-methylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium (CID 163779073) is 2-[[4-[2-fluoro-4-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-3-methylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium.

What is the SMILES notation for 2-[[4-[2-fluoro-4-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-3-methylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium?

The canonical SMILES for 2-[[4-[2-fluoro-4-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-3-methylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium is Cc1cn(COCC[S+](C)C)c2nccc(Oc3ccc(C[C@@H](CO)NC(=O)OC(C)(C)C)cc3F)c12.

What is the InChIKey of 2-[[4-[2-fluoro-4-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-3-methylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium?

The InChIKey is MNANEQUHSWOBCI-FQEVSTJZSA-O. The full InChI is InChI=1S/C27H36FN3O5S/c1-18-15-31(17-34-11-12-37(5)6)25-24(18)23(9-10-29-25)35-22-8-7-19(14-21(22)28)13-20(16-32)30-26(33)36-27(2,3)4/h7-10,14-15,20,32H,11-13,16-17H2,1-6H3/p+1/t20-/m0/s1.

What are the key properties of 2-[[4-[2-fluoro-4-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-3-methylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium?

2-[[4-[2-fluoro-4-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-3-methylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium has a molecular weight of 534.67 g/mol, XLogP of 4.56, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-fluoro-4-[(2S)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]phenoxy]-3-methylpyrrolo[2,3-b]pyridin-1-yl]methoxy]ethyl-dimethylsulfanium is sourced from PubChem (CID 163779073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).