(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

C27H27ClF3N5O2S — CID 58311509

IUPAC(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
SMILESCC(C)N[C@@H]1C[C@H](CO)N(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)C1
InChIInChI=1S/C27H27ClF3N5O2S/c1-15(2)33-20-10-21(14-37)35(13-20)26-34-25(38)24(39-26)8-16-3-6-23-18(7-16)11-32-36(23)12-17-4-5-19(28)9-22(17)27(29,30)31/h3-9,11,15,20-21,33,37H,10,12-14H2,1-2H3/b24-8-/t20-,21-/m1/s1
InChIKeyYAPXQHIMNLUAGZ-GRRKYOMMSA-N
MW578.06 g/mol
LogP5.16
Rot. Bonds6

About (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

(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 (PubChem CID 58311509) has the molecular formula C27H27ClF3N5O2S and a molecular weight of 578.06 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID58311509
Molecular FormulaC27H27ClF3N5O2S
Molecular Weight578.06 g/mol
Exact Mass577.15
IUPAC Name(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
SMILESCC(C)N[C@@H]1C[C@H](CO)N(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)C1
InChIInChI=1S/C27H27ClF3N5O2S/c1-15(2)33-20-10-21(14-37)35(13-20)26-34-25(38)24(39-26)8-16-3-6-23-18(7-16)11-32-36(23)12-17-4-5-19(28)9-22(17)27(29,30)31/h3-9,11,15,20-21,33,37H,10,12-14H2,1-2H3/b24-8-/t20-,21-/m1/s1
InChIKeyYAPXQHIMNLUAGZ-GRRKYOMMSA-N
XLogP5.16
TPSA82.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.06
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)N[C@@H]1C[C@H](CO)N(C2=NC(=O)/C(=C/c3ccc4c(cnn4Cc4ccc(Cl)cc4C(F)(F)F)c3)S2)C1.
What is the InChIKey of (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?
The InChIKey is YAPXQHIMNLUAGZ-GRRKYOMMSA-N. The full InChI is InChI=1S/C27H27ClF3N5O2S/c1-15(2)33-20-10-21(14-37)35(13-20)26-34-25(38)24(39-26)8-16-3-6-23-18(7-16)11-32-36(23)12-17-4-5-19(28)9-22(17)27(29,30)31/h3-9,11,15,20-21,33,37H,10,12-14H2,1-2H3/b24-8-/t20-,21-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 578.06 g/mol, XLogP of 5.16, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 58311509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).