3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

C29H34F3N3O5S — CID 50905731

IUPAC3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C(F)(F)F)sc2C(=O)O)C2CCC(Oc3ccc(=O)[nH]n3)CC2)CC1
InChIInChI=1S/C29H34F3N3O5S/c1-17-4-6-18(7-5-17)26(37)35(19-8-10-20(11-9-19)40-24-13-12-23(36)33-34-24)22-16-21(41-25(22)27(38)39)14-15-28(2,3)29(30,31)32/h12-13,16-20H,4-11H2,1-3H3,(H,33,36)(H,38,39)
InChIKeyCODUVRJKXNMHFM-UHFFFAOYSA-N
MW593.67 g/mol
LogP6.02
Rot. Bonds6

About 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid

3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (PubChem CID 50905731) has the molecular formula C29H34F3N3O5S and a molecular weight of 593.67 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
PubChem CID50905731
Molecular FormulaC29H34F3N3O5S
Molecular Weight593.67 g/mol
Exact Mass593.22
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C#CC(C)(C)C(F)(F)F)sc2C(=O)O)C2CCC(Oc3ccc(=O)[nH]n3)CC2)CC1
InChIInChI=1S/C29H34F3N3O5S/c1-17-4-6-18(7-5-17)26(37)35(19-8-10-20(11-9-19)40-24-13-12-23(36)33-34-24)22-16-21(41-25(22)27(38)39)14-15-28(2,3)29(30,31)32/h12-13,16-20H,4-11H2,1-3H3,(H,33,36)(H,38,39)
InChIKeyCODUVRJKXNMHFM-UHFFFAOYSA-N
XLogP6.02
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.67
LogP ≤ 56.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid (CID 50905731) is 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C#CC(C)(C)C(F)(F)F)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-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
The InChIKey is CODUVRJKXNMHFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N3O5S/c1-17-4-6-18(7-5-17)26(37)35(19-8-10-20(11-9-19)40-24-13-12-23(36)33-34-24)22-16-21(41-25(22)27(38)39)14-15-28(2,3)29(30,31)32/h12-13,16-20H,4-11H2,1-3H3,(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-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid has a molecular weight of 593.67 g/mol, XLogP of 6.02, 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-(4,4,4-trifluoro-3,3-dimethylbut-1-ynyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 50905731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).