2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid

C21H22F3N3O3S — CID 26743428

IUPAC2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CSCC(=O)O)C1
InChIInChI=1S/C21H22F3N3O3S/c1-12-20(14-3-6-16(9-14)25-18(28)10-31-11-19(29)30)13(2)27(26-12)17-7-4-15(5-8-17)21(22,23)24/h3-8,14,16H,9-11H2,1-2H3,(H,25,28)(H,29,30)/t14-,16-/m1/s1
InChIKeyWGQAZLJSYGKTPD-GDBMZVCRSA-N
MW453.49 g/mol
LogP3.85
Rot. Bonds7

About 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid

2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid (PubChem CID 26743428) has the molecular formula C21H22F3N3O3S and a molecular weight of 453.49 g/mol. Its IUPAC name is 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
PubChem CID26743428
Molecular FormulaC21H22F3N3O3S
Molecular Weight453.49 g/mol
Exact Mass453.13
IUPAC Name2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid
SMILESCc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CSCC(=O)O)C1
InChIInChI=1S/C21H22F3N3O3S/c1-12-20(14-3-6-16(9-14)25-18(28)10-31-11-19(29)30)13(2)27(26-12)17-7-4-15(5-8-17)21(22,23)24/h3-8,14,16H,9-11H2,1-2H3,(H,25,28)(H,29,30)/t14-,16-/m1/s1
InChIKeyWGQAZLJSYGKTPD-GDBMZVCRSA-N
XLogP3.85
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-propan-2-ylurea
CID 40777669
N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]acetamide
CID 40777682
N-[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]acetamide
CID 40777719
1-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]-3-ethylurea
CID 40781482
5-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-5-oxopentanoic acid
CID 26743424
2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethoxy]acetic acid
CID 26743426
1-cyclohexyl-3-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]urea
CID 40777670
5-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-3,3-dimethyl-5-oxopentanoic acid
CID 40777677
4-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
CID 40777679
N-[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]cyclohexanecarboxamide
CID 40777681
2-(benzylthio)-N-(2-(5-cyclopropyl-3-(trifluoromethyl)-1H-pyrazol-1-yl)ethyl)acetamide
CID 71807752
4-[[(1S,4S)-4-[1-(4-tert-butylphenyl)-3,5-dimethylpyrazol-4-yl]cyclopent-2-en-1-yl]amino]-4-oxobutanoic acid
CID 40777718

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid (CID 26743428) is 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid is Cc1nn(-c2ccc(C(F)(F)F)cc2)c(C)c1[C@@H]1C=C[C@@H](NC(=O)CSCC(=O)O)C1.
What is the InChIKey of 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is WGQAZLJSYGKTPD-GDBMZVCRSA-N. The full InChI is InChI=1S/C21H22F3N3O3S/c1-12-20(14-3-6-16(9-14)25-18(28)10-31-11-19(29)30)13(2)27(26-12)17-7-4-15(5-8-17)21(22,23)24/h3-8,14,16H,9-11H2,1-2H3,(H,25,28)(H,29,30)/t14-,16-/m1/s1.
What are the key properties of 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid?
2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 453.49 g/mol, XLogP of 3.85, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1S,4S)-4-[3,5-dimethyl-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]cyclopent-2-en-1-yl]amino]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 26743428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).