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

C28H27F6N5O2S — CID 58311546

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

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R,4R)-2-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-1-yl]-1,3-thiazol-4-one (PubChem CID 58311546) has the molecular formula C28H27F6N5O2S and a molecular weight of 611.61 g/mol. Its IUPAC name is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R,4R)-2-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-1-yl]-1,3-thiazol-4-one.

Molecular Properties

• Compound Name: (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R,4R)-2-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-1-yl]-1,3-thiazol-4-one
• PubChem CID: 58311546
• Molecular Formula: C28H27F6N5O2S
• Molecular Weight: 611.61 g/mol
• Exact Mass: 611.18
• IUPAC Name: (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R,4R)-2-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-1-yl]-1,3-thiazol-4-one
• SMILES: CC(C)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/C28H27F6N5O2S/c1-15(2)36-20-10-21(14-40)38(13-20)26-37-25(41)24(42-26)8-16-3-6-23-18(7-16)11-35-39(23)12-17-4-5-19(27(29,30)31)9-22(17)28(32,33)34/h3-9,11,15,20-21,36,40H,10,12-14H2,1-2H3/b24-8-/t20-,21-/m1/s1
• InChIKey: ZOQBYUUDWDWXTD-GRRKYOMMSA-N
• XLogP: 5.53
• TPSA: 82.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.61
LogP ≤ 5	5.53
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 (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R,4R)-2-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-1-yl]-1,3-thiazol-4-one?

The IUPAC name of (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R,4R)-2-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-1-yl]-1,3-thiazol-4-one (CID 58311546) is (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R,4R)-2-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-1-yl]-1,3-thiazol-4-one.

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

The canonical SMILES for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R,4R)-2-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-1-yl]-1,3-thiazol-4-one is CC(C)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 (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R,4R)-2-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-1-yl]-1,3-thiazol-4-one?

The InChIKey is ZOQBYUUDWDWXTD-GRRKYOMMSA-N. The full InChI is InChI=1S/C28H27F6N5O2S/c1-15(2)36-20-10-21(14-40)38(13-20)26-37-25(41)24(42-26)8-16-3-6-23-18(7-16)11-35-39(23)12-17-4-5-19(27(29,30)31)9-22(17)28(32,33)34/h3-9,11,15,20-21,36,40H,10,12-14H2,1-2H3/b24-8-/t20-,21-/m1/s1.

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

(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R,4R)-2-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-1-yl]-1,3-thiazol-4-one has a molecular weight of 611.61 g/mol, XLogP of 5.53, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[(2R,4R)-2-(hydroxymethyl)-4-(propan-2-ylamino)pyrrolidin-1-yl]-1,3-thiazol-4-one is sourced from PubChem (CID 58311546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).