(5E)-2-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

C25H21F6N5O2S — CID 87321815

About (5E)-2-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one

(5E)-2-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (PubChem CID 87321815) has the molecular formula C25H21F6N5O2S and a molecular weight of 569.53 g/mol. Its IUPAC name is (5E)-2-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5E)-2-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• PubChem CID: 87321815
• Molecular Formula: C25H21F6N5O2S
• Molecular Weight: 569.53 g/mol
• Exact Mass: 569.13
• IUPAC Name: (5E)-2-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
• SMILES: N[C@@H]1C[C@H](CO)N(C2=NC(=O)/C(=C\c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)C1
• InChI: InChI=1S/C25H21F6N5O2S/c26-24(27,28)16-3-2-14(19(7-16)25(29,30)31)10-36-20-4-1-13(5-15(20)9-33-36)6-21-22(38)34-23(39-21)35-11-17(32)8-18(35)12-37/h1-7,9,17-18,37H,8,10-12,32H2/b21-6+/t17-,18-/m1/s1
• InChIKey: RNHIWAJFSKPWDM-PHGVXNKTSA-N
• XLogP: 4.49
• TPSA: 96.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.53
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	2
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 (5E)-2-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The IUPAC name of (5E)-2-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one (CID 87321815) is (5E)-2-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one.

What is the SMILES notation for (5E)-2-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The canonical SMILES for (5E)-2-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is N[C@@H]1C[C@H](CO)N(C2=NC(=O)/C(=C\c3ccc4c(cnn4Cc4ccc(C(F)(F)F)cc4C(F)(F)F)c3)S2)C1.

What is the InChIKey of (5E)-2-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

The InChIKey is RNHIWAJFSKPWDM-PHGVXNKTSA-N. The full InChI is InChI=1S/C25H21F6N5O2S/c26-24(27,28)16-3-2-14(19(7-16)25(29,30)31)10-36-20-4-1-13(5-15(20)9-33-36)6-21-22(38)34-23(39-21)35-11-17(32)8-18(35)12-37/h1-7,9,17-18,37H,8,10-12,32H2/b21-6+/t17-,18-/m1/s1.

What are the key properties of (5E)-2-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one?

(5E)-2-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one has a molecular weight of 569.53 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-2-[(2R,4R)-4-amino-2-(hydroxymethyl)pyrrolidin-1-yl]-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one is sourced from PubChem (CID 87321815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).