4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide

C33H40F3N5O4S — CID 69360521

About 4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide

4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide (PubChem CID 69360521) has the molecular formula C33H40F3N5O4S and a molecular weight of 659.78 g/mol. Its IUPAC name is 4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide.

Molecular Properties

• Compound Name: 4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide
• PubChem CID: 69360521
• Molecular Formula: C33H40F3N5O4S
• Molecular Weight: 659.78 g/mol
• Exact Mass: 659.28
• IUPAC Name: 4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide
• SMILES: CCn1ncc2c(N3CCCS3(O)O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNC(C)(C)c3cccc(C(F)(F)F)c3)cc21
• InChI: InChI=1S/C33H40F3N5O4S/c1-4-40-28-17-23(18-29(26(28)20-38-40)41-14-9-15-46(41,44)45)31(43)39-27(16-22-10-6-5-7-11-22)30(42)21-37-32(2,3)24-12-8-13-25(19-24)33(34,35)36/h5-8,10-13,17-20,27,30,37,42,44-45H,4,9,14-16,21H2,1-3H3,(H,39,43)/t27-,30-/m0/s1
• InChIKey: JOGGROTWFWELIE-FIBWVYCGSA-N
• XLogP: 6.18
• TPSA: 122.88 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.78
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide?

The IUPAC name of 4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide (CID 69360521) is 4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide.

What is the SMILES notation for 4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide?

The canonical SMILES for 4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide is CCn1ncc2c(N3CCCS3(O)O)cc(C(=O)N[C@@H](Cc3ccccc3)[C@@H](O)CNC(C)(C)c3cccc(C(F)(F)F)c3)cc21.

What is the InChIKey of 4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide?

The InChIKey is JOGGROTWFWELIE-FIBWVYCGSA-N. The full InChI is InChI=1S/C33H40F3N5O4S/c1-4-40-28-17-23(18-29(26(28)20-38-40)41-14-9-15-46(41,44)45)31(43)39-27(16-22-10-6-5-7-11-22)30(42)21-37-32(2,3)24-12-8-13-25(19-24)33(34,35)36/h5-8,10-13,17-20,27,30,37,42,44-45H,4,9,14-16,21H2,1-3H3,(H,39,43)/t27-,30-/m0/s1.

What are the key properties of 4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide?

4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide has a molecular weight of 659.78 g/mol, XLogP of 6.18, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)-1-ethyl-N-[(2S,3S)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]indazole-6-carboxamide is sourced from PubChem (CID 69360521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).