3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid

C23H20F3N3O6S — CID 168562415

IUPAC3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid
SMILESCOC(=O)C1=C(Nc2ccc(Sc3ccc(C(F)(F)F)cn3)c(C=CC(=O)O)c2)C(=O)N(CCO)C1
InChIInChI=1S/C23H20F3N3O6S/c1-35-22(34)16-12-29(8-9-30)21(33)20(16)28-15-4-5-17(13(10-15)2-7-19(31)32)36-18-6-3-14(11-27-18)23(24,25)26/h2-7,10-11,28,30H,8-9,12H2,1H3,(H,31,32)
InChIKeyDDHZUIPMFTZMIX-UHFFFAOYSA-N
MW523.49 g/mol
LogP3.02
Rot. Bonds9

About 3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid

3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid (PubChem CID 168562415) has the molecular formula C23H20F3N3O6S and a molecular weight of 523.49 g/mol. Its IUPAC name is 3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid
PubChem CID168562415
Molecular FormulaC23H20F3N3O6S
Molecular Weight523.49 g/mol
Exact Mass523.10
IUPAC Name3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid
SMILESCOC(=O)C1=C(Nc2ccc(Sc3ccc(C(F)(F)F)cn3)c(C=CC(=O)O)c2)C(=O)N(CCO)C1
InChIInChI=1S/C23H20F3N3O6S/c1-35-22(34)16-12-29(8-9-30)21(33)20(16)28-15-4-5-17(13(10-15)2-7-19(31)32)36-18-6-3-14(11-27-18)23(24,25)26/h2-7,10-11,28,30H,8-9,12H2,1H3,(H,31,32)
InChIKeyDDHZUIPMFTZMIX-UHFFFAOYSA-N
XLogP3.02
TPSA129.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.49
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid (CID 168562415) is 3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid is COC(=O)C1=C(Nc2ccc(Sc3ccc(C(F)(F)F)cn3)c(C=CC(=O)O)c2)C(=O)N(CCO)C1.
What is the InChIKey of 3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?
The InChIKey is DDHZUIPMFTZMIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N3O6S/c1-35-22(34)16-12-29(8-9-30)21(33)20(16)28-15-4-5-17(13(10-15)2-7-19(31)32)36-18-6-3-14(11-27-18)23(24,25)26/h2-7,10-11,28,30H,8-9,12H2,1H3,(H,31,32).
What are the key properties of 3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid?
3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid has a molecular weight of 523.49 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[1-(2-hydroxyethyl)-3-methoxycarbonyl-5-oxo-2H-pyrrol-4-yl]amino]-2-[[5-(trifluoromethyl)-2-pyridinyl]sulfanyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 168562415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).