2-[(2S,4S)-4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide

C28H26F6N6O3S — CID 53356120

IUPAC2-[(2S,4S)-4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
SMILESCN(C1=NC(=O)/C(=C/c2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)S1)[C@H]1C[C@@H](CO)N(CC(N)=O)C1
InChIInChI=1S/C28H26F6N6O3S/c1-38(19-9-20(14-41)39(12-19)13-24(35)42)26-37-25(43)23(44-26)7-15-2-5-22-17(6-15)10-36-40(22)11-16-3-4-18(27(29,30)31)8-21(16)28(32,33)34/h2-8,10,19-20,41H,9,11-14H2,1H3,(H2,35,42)/b23-7-/t19-,20-/m0/s1
InChIKeyZUSZNLIBHJBYMK-GMAILIBHSA-N
MW640.61 g/mol
LogP3.94
Rot. Bonds7

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

2-[(2S,4S)-4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide (PubChem CID 53356120) has the molecular formula C28H26F6N6O3S and a molecular weight of 640.61 g/mol. Its IUPAC name is 2-[(2S,4S)-4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide.

Molecular Properties

Compound Name2-[(2S,4S)-4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
PubChem CID53356120
Molecular FormulaC28H26F6N6O3S
Molecular Weight640.61 g/mol
Exact Mass640.17
IUPAC Name2-[(2S,4S)-4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide
SMILESCN(C1=NC(=O)/C(=C/c2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)S1)[C@H]1C[C@@H](CO)N(CC(N)=O)C1
InChIInChI=1S/C28H26F6N6O3S/c1-38(19-9-20(14-41)39(12-19)13-24(35)42)26-37-25(43)23(44-26)7-15-2-5-22-17(6-15)10-36-40(22)11-16-3-4-18(27(29,30)31)8-21(16)28(32,33)34/h2-8,10,19-20,41H,9,11-14H2,1H3,(H2,35,42)/b23-7-/t19-,20-/m0/s1
InChIKeyZUSZNLIBHJBYMK-GMAILIBHSA-N
XLogP3.94
TPSA117.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.61
LogP ≤ 53.94
H-Bond Donors ≤ 52
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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Related Compounds

N-[(3R,5R)-1-[(5E)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]acetamide
CID 53250302
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-[methyl-(1-methylpiperidin-4-yl)amino]-1,3-thiazol-4-one
CID 53355922
2-[4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]piperidin-1-yl]acetamide
CID 53356016
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-3-[(3S,4R)-4-fluoropiperidin-3-yl]-1,3-thiazolidine-2,4-dione
CID 54674247
(5Z)-2-[(2R)-2-(hydroxymethyl)morpholin-4-yl]-5-[[1-[[4-prop-1-en-2-yl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
CID 58311486
(1S,6S)-8-[(5Z)-5-[[1-[[4-(1,1-difluoroethyl)-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-3-oxa-8-azabicyclo[4.2.1]nonan-4-one
CID 58311490
(5Z)-5-[[1-[[4-chloro-2-(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 58311509
(5Z)-2-[(1R,5S)-3-methyl-3,8-diazabicyclo[3.2.1]octan-8-yl]-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-1,3-thiazol-4-one
CID 58311531
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
N-[(3R,5R)-1-[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-5-(hydroxymethyl)pyrrolidin-3-yl]cyclopropanecarboxamide
CID 58311538
(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(5-oxo-1,4-diazepan-1-yl)-1,3-thiazol-4-one
CID 58311540
(5Z)-5-[[1-[[4-cyclopropyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-2-(4-methylpiperazin-1-yl)-1,3-thiazol-4-one
CID 58311542

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4S)-4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The IUPAC name of 2-[(2S,4S)-4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide (CID 53356120) is 2-[(2S,4S)-4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide.
What is the SMILES notation for 2-[(2S,4S)-4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The canonical SMILES for 2-[(2S,4S)-4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide is CN(C1=NC(=O)/C(=C/c2ccc3c(cnn3Cc3ccc(C(F)(F)F)cc3C(F)(F)F)c2)S1)[C@H]1C[C@@H](CO)N(CC(N)=O)C1.
What is the InChIKey of 2-[(2S,4S)-4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
The InChIKey is ZUSZNLIBHJBYMK-GMAILIBHSA-N. The full InChI is InChI=1S/C28H26F6N6O3S/c1-38(19-9-20(14-41)39(12-19)13-24(35)42)26-37-25(43)23(44-26)7-15-2-5-22-17(6-15)10-36-40(22)11-16-3-4-18(27(29,30)31)8-21(16)28(32,33)34/h2-8,10,19-20,41H,9,11-14H2,1H3,(H2,35,42)/b23-7-/t19-,20-/m0/s1.
What are the key properties of 2-[(2S,4S)-4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide?
2-[(2S,4S)-4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide has a molecular weight of 640.61 g/mol, XLogP of 3.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,4S)-4-[[(5Z)-5-[[1-[[2,4-bis(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]-methylamino]-2-(hydroxymethyl)pyrrolidin-1-yl]acetamide is sourced from PubChem (CID 53356120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).