(2R)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid

C25H21F3N4O3S — CID 58311659

IUPAC(2R)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCC[C@@H]5C(=O)O)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4O3S/c1-14-4-6-16(18(9-14)25(26,27)28)13-32-19-7-5-15(10-17(19)12-29-32)11-21-22(33)30-24(36-21)31-8-2-3-20(31)23(34)35/h4-7,9-12,20H,2-3,8,13H2,1H3,(H,34,35)/b21-11-/t20-/m1/s1
InChIKeyYZFNNGCMKKTISQ-PBMUUGLVSA-N
MW514.53 g/mol
LogP4.93
Rot. Bonds4

About (2R)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid

(2R)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid (PubChem CID 58311659) has the molecular formula C25H21F3N4O3S and a molecular weight of 514.53 g/mol. Its IUPAC name is (2R)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
PubChem CID58311659
Molecular FormulaC25H21F3N4O3S
Molecular Weight514.53 g/mol
Exact Mass514.13
IUPAC Name(2R)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid
SMILESCc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCC[C@@H]5C(=O)O)=NC4=O)ccc32)c(C(F)(F)F)c1
InChIInChI=1S/C25H21F3N4O3S/c1-14-4-6-16(18(9-14)25(26,27)28)13-32-19-7-5-15(10-17(19)12-29-32)11-21-22(33)30-24(36-21)31-8-2-3-20(31)23(34)35/h4-7,9-12,20H,2-3,8,13H2,1H3,(H,34,35)/b21-11-/t20-/m1/s1
InChIKeyYZFNNGCMKKTISQ-PBMUUGLVSA-N
XLogP4.93
TPSA87.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (2R)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2R)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid (CID 58311659) is (2R)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2R)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2R)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid is Cc1ccc(Cn2ncc3cc(/C=C4\SC(N5CCC[C@@H]5C(=O)O)=NC4=O)ccc32)c(C(F)(F)F)c1.
What is the InChIKey of (2R)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid?
The InChIKey is YZFNNGCMKKTISQ-PBMUUGLVSA-N. The full InChI is InChI=1S/C25H21F3N4O3S/c1-14-4-6-16(18(9-14)25(26,27)28)13-32-19-7-5-15(10-17(19)12-29-32)11-21-22(33)30-24(36-21)31-8-2-3-20(31)23(34)35/h4-7,9-12,20H,2-3,8,13H2,1H3,(H,34,35)/b21-11-/t20-/m1/s1.
What are the key properties of (2R)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid?
(2R)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid has a molecular weight of 514.53 g/mol, XLogP of 4.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-[(5Z)-5-[[1-[[4-methyl-2-(trifluoromethyl)phenyl]methyl]indazol-5-yl]methylidene]-4-oxo-1,3-thiazol-2-yl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 58311659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).