[4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate

C29H38FN5O7 — CID 118518400

About [4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate

[4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate (PubChem CID 118518400) has the molecular formula C29H38FN5O7 and a molecular weight of 587.65 g/mol. Its IUPAC name is [4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate.

Molecular Properties

• Compound Name: [4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate
• PubChem CID: 118518400
• Molecular Formula: C29H38FN5O7
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.28
• IUPAC Name: [4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate
• SMILES: CC(=O)OC(CC(=O)OC1CC(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(F)c2C(N)=O)CO1)CN(C)C
• InChI: InChI=1S/C29H38FN5O7/c1-15-26-22(11-29(3,4)12-23(26)37)35(33-15)18-8-20(30)27(28(31)39)21(9-18)32-17-7-25(40-14-17)42-24(38)10-19(13-34(5)6)41-16(2)36/h8-9,17,19,25,32H,7,10-14H2,1-6H3,(H2,31,39)
• InChIKey: PRSWIQBWBRSJKU-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 155.08 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate?

The IUPAC name of [4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate (CID 118518400) is [4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate.

What is the SMILES notation for [4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate?

The canonical SMILES for [4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate is CC(=O)OC(CC(=O)OC1CC(Nc2cc(-n3nc(C)c4c3CC(C)(C)CC4=O)cc(F)c2C(N)=O)CO1)CN(C)C.

What is the InChIKey of [4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate?

The InChIKey is PRSWIQBWBRSJKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38FN5O7/c1-15-26-22(11-29(3,4)12-23(26)37)35(33-15)18-8-20(30)27(28(31)39)21(9-18)32-17-7-25(40-14-17)42-24(38)10-19(13-34(5)6)41-16(2)36/h8-9,17,19,25,32H,7,10-14H2,1-6H3,(H2,31,39).

What are the key properties of [4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate?

[4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate has a molecular weight of 587.65 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-carbamoyl-3-fluoro-5-(3,6,6-trimethyl-4-oxo-5,7-dihydroindazol-1-yl)anilino]oxolan-2-yl] 3-acetyloxy-4-(dimethylamino)butanoate is sourced from PubChem (CID 118518400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).