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

C27H32F3N3O5S — CID 70803339

IUPAC3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C3(C(F)(F)F)CC3)sc2C(=O)O)C2CCC(Oc3ccc(=O)[nH]n3)CC2)CC1
InChIInChI=1S/C27H32F3N3O5S/c1-15-2-4-16(5-3-15)24(35)33(17-6-8-18(9-7-17)38-22-11-10-21(34)31-32-22)19-14-20(39-23(19)25(36)37)26(12-13-26)27(28,29)30/h10-11,14-18H,2-9,12-13H2,1H3,(H,31,34)(H,36,37)
InChIKeyFOOIQVZRICMBSI-UHFFFAOYSA-N
MW567.63 g/mol
LogP5.67
Rot. Bonds7

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

3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid (PubChem CID 70803339) has the molecular formula C27H32F3N3O5S and a molecular weight of 567.63 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid
PubChem CID70803339
Molecular FormulaC27H32F3N3O5S
Molecular Weight567.63 g/mol
Exact Mass567.20
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid
SMILESCC1CCC(C(=O)N(c2cc(C3(C(F)(F)F)CC3)sc2C(=O)O)C2CCC(Oc3ccc(=O)[nH]n3)CC2)CC1
InChIInChI=1S/C27H32F3N3O5S/c1-15-2-4-16(5-3-15)24(35)33(17-6-8-18(9-7-17)38-22-11-10-21(34)31-32-22)19-14-20(39-23(19)25(36)37)26(12-13-26)27(28,29)30/h10-11,14-18H,2-9,12-13H2,1H3,(H,31,34)(H,36,37)
InChIKeyFOOIQVZRICMBSI-UHFFFAOYSA-N
XLogP5.67
TPSA112.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.63
LogP ≤ 55.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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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-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid (CID 70803339) is 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid is CC1CCC(C(=O)N(c2cc(C3(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-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid?
The InChIKey is FOOIQVZRICMBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O5S/c1-15-2-4-16(5-3-15)24(35)33(17-6-8-18(9-7-17)38-22-11-10-21(34)31-32-22)19-14-20(39-23(19)25(36)37)26(12-13-26)27(28,29)30/h10-11,14-18H,2-9,12-13H2,1H3,(H,31,34)(H,36,37).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-[4-[(6-oxo-1H-pyridazin-3-yl)oxy]cyclohexyl]amino]-5-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid has a molecular weight of 567.63 g/mol, XLogP of 5.67, 7 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-[1-(trifluoromethyl)cyclopropyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70803339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).