3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid

C29H32F3N3O5S — CID 50905730

IUPAC3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CC3)sc2C(=O)O)C2CCC(Oc3ccc(=O)[nH]n3)CC2)CC1
InChIInChI=1S/C29H32F3N3O5S/c1-17-2-4-18(5-3-17)26(37)35(19-6-8-20(9-7-19)40-24-11-10-23(36)33-34-24)22-16-21(41-25(22)27(38)39)12-13-28(14-15-28)29(30,31)32/h10-11,16-20H,2-9,14-15H2,1H3,(H,33,36)(H,38,39)
InChIKeyIRYOSWPCUFVRCE-UHFFFAOYSA-N
MW591.65 g/mol
LogP5.77
Rot. Bonds6

About 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid (PubChem CID 50905730) has the molecular formula C29H32F3N3O5S and a molecular weight of 591.65 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
PubChem CID50905730
Molecular FormulaC29H32F3N3O5S
Molecular Weight591.65 g/mol
Exact Mass591.20
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CC3)sc2C(=O)O)C2CCC(Oc3ccc(=O)[nH]n3)CC2)CC1
InChIInChI=1S/C29H32F3N3O5S/c1-17-2-4-18(5-3-17)26(37)35(19-6-8-20(9-7-19)40-24-11-10-23(36)33-34-24)22-16-21(41-25(22)27(38)39)12-13-28(14-15-28)29(30,31)32/h10-11,16-20H,2-9,14-15H2,1H3,(H,33,36)(H,38,39)
InChIKeyIRYOSWPCUFVRCE-UHFFFAOYSA-N
XLogP5.77
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.65
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic 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-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid (CID 50905730) is 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC3(C(F)(F)F)CC3)sc2C(=O)O)C2CCC(Oc3ccc(=O)[nH]n3)CC2)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
The InChIKey is IRYOSWPCUFVRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O5S/c1-17-2-4-18(5-3-17)26(37)35(19-6-8-20(9-7-19)40-24-11-10-23(36)33-34-24)22-16-21(41-25(22)27(38)39)12-13-28(14-15-28)29(30,31)32/h10-11,16-20H,2-9,14-15H2,1H3,(H,33,36)(H,38,39).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid has a molecular weight of 591.65 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 50905730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).