5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]azetidin-1-yl]-1,3-thiazol-4-one

C29H27F6N5O2S — CID 86654604

About 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]azetidin-1-yl]-1,3-thiazol-4-one

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]azetidin-1-yl]-1,3-thiazol-4-one (PubChem CID 86654604) has the molecular formula C29H27F6N5O2S and a molecular weight of 623.62 g/mol. Its IUPAC name is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]azetidin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]azetidin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 86654604
• Molecular Formula: C29H27F6N5O2S
• Molecular Weight: 623.62 g/mol
• Exact Mass: 623.18
• IUPAC Name: 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]azetidin-1-yl]-1,3-thiazol-4-one
• SMILES: C[C@@H]1CN(C2CN(C3=NC(=O)C(=Cc4ccc5c(cnn5Cc5ccc(C(F)(F)F)cc5C(F)(F)F)c4)S3)C2)C[C@H](C)O1
• InChI: InChI=1S/C29H27F6N5O2S/c1-16-11-38(12-17(2)42-16)22-14-39(15-22)27-37-26(41)25(43-27)8-18-3-6-24-20(7-18)10-36-40(24)13-19-4-5-21(28(30,31)32)9-23(19)29(33,34)35/h3-10,16-17,22H,11-15H2,1-2H3/t16-,17+
• InChIKey: KJIGZIDNGBLZRV-CALCHBBNSA-N
• XLogP: 5.89
• TPSA: 62.96 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.62
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_het_B(90)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]azetidin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]azetidin-1-yl]-1,3-thiazol-4-one (CID 86654604) is 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]azetidin-1-yl]-1,3-thiazol-4-one.

What is the SMILES notation for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]azetidin-1-yl]-1,3-thiazol-4-one?

The canonical SMILES for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]azetidin-1-yl]-1,3-thiazol-4-one is C[C@@H]1CN(C2CN(C3=NC(=O)C(=Cc4ccc5c(cnn5Cc5ccc(C(F)(F)F)cc5C(F)(F)F)c4)S3)C2)C[C@H](C)O1.

What is the InChIKey of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]azetidin-1-yl]-1,3-thiazol-4-one?

The InChIKey is KJIGZIDNGBLZRV-CALCHBBNSA-N. The full InChI is InChI=1S/C29H27F6N5O2S/c1-16-11-38(12-17(2)42-16)22-14-39(15-22)27-37-26(41)25(43-27)8-18-3-6-24-20(7-18)10-36-40(24)13-19-4-5-21(28(30,31)32)9-23(19)29(33,34)35/h3-10,16-17,22H,11-15H2,1-2H3/t16-,17+.

What are the key properties of 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]azetidin-1-yl]-1,3-thiazol-4-one?

5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]azetidin-1-yl]-1,3-thiazol-4-one has a molecular weight of 623.62 g/mol, XLogP of 5.89, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[3-[(2R,6S)-2,6-dimethylmorpholin-4-yl]azetidin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 86654604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).