2-hydroxy-N-[(3R,5R)-5-(hydroxymethyl)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetamide

C27H26F3N5O4S — CID 58311535

IUPAC2-hydroxy-N-[(3R,5R)-5-(hydroxymethyl)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetamide
SMILESCc1ccc(Cn2ncc3cc(/C=C4\SC(N5C[C@H](NC(=O)CO)C[C@@H]5CO)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N5O4S/c1-15-2-4-17(21(6-15)27(28,29)30)11-35-22-5-3-16(7-18(22)10-31-35)8-23-25(39)33-26(40-23)34-12-19(9-20(34)13-36)32-24(38)14-37/h2-8,10,19-20,36-37H,9,11-14H2,1H3,(H,32,38)/b23-8-/t19-,20-/m1/s1
InChIKeyBFUILTAXJWCUTQ-HIOYKPBESA-N
MW573.60 g/mol
LogP2.93
Rot. Bonds6

About 2-hydroxy-N-[(3R,5R)-5-(hydroxymethyl)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetamide

2-hydroxy-N-[(3R,5R)-5-(hydroxymethyl)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetamide (PubChem CID 58311535) has the molecular formula C27H26F3N5O4S and a molecular weight of 573.60 g/mol. Its IUPAC name is 2-hydroxy-N-[(3R,5R)-5-(hydroxymethyl)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound Name2-hydroxy-N-[(3R,5R)-5-(hydroxymethyl)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetamide
PubChem CID58311535
Molecular FormulaC27H26F3N5O4S
Molecular Weight573.60 g/mol
Exact Mass573.17
IUPAC Name2-hydroxy-N-[(3R,5R)-5-(hydroxymethyl)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetamide
SMILESCc1ccc(Cn2ncc3cc(/C=C4\SC(N5C[C@H](NC(=O)CO)C[C@@H]5CO)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C27H26F3N5O4S/c1-15-2-4-17(21(6-15)27(28,29)30)11-35-22-5-3-16(7-18(22)10-31-35)8-23-25(39)33-26(40-23)34-12-19(9-20(34)13-36)32-24(38)14-37/h2-8,10,19-20,36-37H,9,11-14H2,1H3,(H,32,38)/b23-8-/t19-,20-/m1/s1
InChIKeyBFUILTAXJWCUTQ-HIOYKPBESA-N
XLogP2.93
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.60
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-N-[(3R,5R)-5-(hydroxymethyl)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetamide?
The IUPAC name of 2-hydroxy-N-[(3R,5R)-5-(hydroxymethyl)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetamide (CID 58311535) is 2-hydroxy-N-[(3R,5R)-5-(hydroxymethyl)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for 2-hydroxy-N-[(3R,5R)-5-(hydroxymethyl)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for 2-hydroxy-N-[(3R,5R)-5-(hydroxymethyl)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetamide is Cc1ccc(Cn2ncc3cc(/C=C4\SC(N5C[C@H](NC(=O)CO)C[C@@H]5CO)=NC4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of 2-hydroxy-N-[(3R,5R)-5-(hydroxymethyl)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetamide?
The InChIKey is BFUILTAXJWCUTQ-HIOYKPBESA-N. The full InChI is InChI=1S/C27H26F3N5O4S/c1-15-2-4-17(21(6-15)27(28,29)30)11-35-22-5-3-16(7-18(22)10-31-35)8-23-25(39)33-26(40-23)34-12-19(9-20(34)13-36)32-24(38)14-37/h2-8,10,19-20,36-37H,9,11-14H2,1H3,(H,32,38)/b23-8-/t19-,20-/m1/s1.
What are the key properties of 2-hydroxy-N-[(3R,5R)-5-(hydroxymethyl)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetamide?
2-hydroxy-N-[(3R,5R)-5-(hydroxymethyl)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetamide has a molecular weight of 573.60 g/mol, XLogP of 2.93, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-N-[(3R,5R)-5-(hydroxymethyl)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 58311535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).