tert-butyl 7-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate

C31H29F6N5O3S — CID 137036749

About tert-butyl 7-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate

tert-butyl 7-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate (PubChem CID 137036749) has the molecular formula C31H29F6N5O3S and a molecular weight of 665.66 g/mol. Its IUPAC name is tert-butyl 7-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
• PubChem CID: 137036749
• Molecular Formula: C31H29F6N5O3S
• Molecular Weight: 665.66 g/mol
• Exact Mass: 665.19
• IUPAC Name: tert-butyl 7-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC12CC2
• InChI: InChI=1S/C31H29F6N5O3S/c1-28(2,3)45-27(44)42-11-10-41(16-29(42)8-9-29)26-39-25(43)24(46-26)21(17-5-7-23-19(12-17)15-38-40-23)13-18-4-6-20(30(32,33)34)14-22(18)31(35,36)37/h4-7,12,14-15,43H,8-11,13,16H2,1-3H3
• InChIKey: NWZNJDQDRQWBBH-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 90.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	665.66
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?

The IUPAC name of tert-butyl 7-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate (CID 137036749) is tert-butyl 7-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate.

What is the SMILES notation for tert-butyl 7-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?

The canonical SMILES for tert-butyl 7-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate is CC(C)(C)OC(=O)N1CCN(c2nc(O)c(C(Cc3ccc(C(F)(F)F)cc3C(F)(F)F)=c3ccc4c(c3)C=NN=4)s2)CC12CC2.

What is the InChIKey of tert-butyl 7-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?

The InChIKey is NWZNJDQDRQWBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29F6N5O3S/c1-28(2,3)45-27(44)42-11-10-41(16-29(42)8-9-29)26-39-25(43)24(46-26)21(17-5-7-23-19(12-17)15-38-40-23)13-18-4-6-20(30(32,33)34)14-22(18)31(35,36)37/h4-7,12,14-15,43H,8-11,13,16H2,1-3H3.

What are the key properties of tert-butyl 7-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate?

tert-butyl 7-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate has a molecular weight of 665.66 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-[5-[2-[2,4-bis(trifluoromethyl)phenyl]-1-indazol-5-ylideneethyl]-4-hydroxy-1,3-thiazol-2-yl]-4,7-diazaspiro[2.5]octane-4-carboxylate is sourced from PubChem (CID 137036749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).