(2S)-N-ethyl-N-[(1S)-1-[5-[1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]propyl]-3-methyl-2-(methylamino)butanamide;methyl formate

C43H48F4N8O4S — CID 144668738

About (2S)-N-ethyl-N-[(1S)-1-[5-[1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]propyl]-3-methyl-2-(methylamino)butanamide;methyl formate

(2S)-N-ethyl-N-[(1S)-1-[5-[1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]propyl]-3-methyl-2-(methylamino)butanamide;methyl formate (PubChem CID 144668738) has the molecular formula C43H48F4N8O4S and a molecular weight of 848.97 g/mol. Its IUPAC name is (2S)-N-ethyl-N-[(1S)-1-[5-[1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]propyl]-3-methyl-2-(methylamino)butanamide;methyl formate.

Molecular Properties

• Compound Name: (2S)-N-ethyl-N-[(1S)-1-[5-[1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]propyl]-3-methyl-2-(methylamino)butanamide;methyl formate
• PubChem CID: 144668738
• Molecular Formula: C43H48F4N8O4S
• Molecular Weight: 848.97 g/mol
• Exact Mass: 848.35
• IUPAC Name: (2S)-N-ethyl-N-[(1S)-1-[5-[1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]propyl]-3-methyl-2-(methylamino)butanamide;methyl formate
• SMILES: CC[C@@H](c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(F)(F)F)s2)n2c-3cc3cc(-c4cnc(C5CCCN5)[nH]4)ccc32)[nH]1)N(CC)C(=O)[C@@H](NC)C(C)C.COC=O
• InChI: InChI=1S/C41H44F4N8O2S.C2H4O2/c1-6-29(52(7-2)39(54)36(46-5)21(3)4)38-49-20-28(51-38)23-16-25(42)35-31-17-24-15-22(27-19-48-37(50-27)26-9-8-14-47-26)10-11-30(24)53(31)40(55-32(35)18-23)33-12-13-34(56-33)41(43,44)45;1-4-2-3/h10-13,15-21,26,29,36,40,46-47H,6-9,14H2,1-5H3,(H,48,50)(H,49,51);2H,1H3/t26?,29-,36-,40?;/m0./s1
• InChIKey: HEUAYRXIZOWNSW-XLLIOJEASA-N
• XLogP: 9.00
• TPSA: 142.19 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	848.97
LogP ≤ 5	9.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-ethyl-N-[(1S)-1-[5-[1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]propyl]-3-methyl-2-(methylamino)butanamide;methyl formate?

The IUPAC name of (2S)-N-ethyl-N-[(1S)-1-[5-[1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]propyl]-3-methyl-2-(methylamino)butanamide;methyl formate (CID 144668738) is (2S)-N-ethyl-N-[(1S)-1-[5-[1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]propyl]-3-methyl-2-(methylamino)butanamide;methyl formate.

What is the SMILES notation for (2S)-N-ethyl-N-[(1S)-1-[5-[1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]propyl]-3-methyl-2-(methylamino)butanamide;methyl formate?

The canonical SMILES for (2S)-N-ethyl-N-[(1S)-1-[5-[1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]propyl]-3-methyl-2-(methylamino)butanamide;methyl formate is CC[C@@H](c1ncc(-c2cc(F)c3c(c2)OC(c2ccc(C(F)(F)F)s2)n2c-3cc3cc(-c4cnc(C5CCCN5)[nH]4)ccc32)[nH]1)N(CC)C(=O)[C@@H](NC)C(C)C.COC=O.

What is the InChIKey of (2S)-N-ethyl-N-[(1S)-1-[5-[1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]propyl]-3-methyl-2-(methylamino)butanamide;methyl formate?

The InChIKey is HEUAYRXIZOWNSW-XLLIOJEASA-N. The full InChI is InChI=1S/C41H44F4N8O2S.C2H4O2/c1-6-29(52(7-2)39(54)36(46-5)21(3)4)38-49-20-28(51-38)23-16-25(42)35-31-17-24-15-22(27-19-48-37(50-27)26-9-8-14-47-26)10-11-30(24)53(31)40(55-32(35)18-23)33-12-13-34(56-33)41(43,44)45;1-4-2-3/h10-13,15-21,26,29,36,40,46-47H,6-9,14H2,1-5H3,(H,48,50)(H,49,51);2H,1H3/t26?,29-,36-,40?;/m0./s1.

What are the key properties of (2S)-N-ethyl-N-[(1S)-1-[5-[1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]propyl]-3-methyl-2-(methylamino)butanamide;methyl formate?

(2S)-N-ethyl-N-[(1S)-1-[5-[1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]propyl]-3-methyl-2-(methylamino)butanamide;methyl formate has a molecular weight of 848.97 g/mol, XLogP of 9.00, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-ethyl-N-[(1S)-1-[5-[1-fluoro-10-(2-pyrrolidin-2-yl-1H-imidazol-5-yl)-6-[5-(trifluoromethyl)thiophen-2-yl]-6H-indolo[1,2-c][1,3]benzoxazin-3-yl]-1H-imidazol-2-yl]propyl]-3-methyl-2-(methylamino)butanamide;methyl formate is sourced from PubChem (CID 144668738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).