3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid

C28H30F3N3O4S — CID 70805016

IUPAC3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(C#CC2(C(F)(F)F)CC2)cc1N(C(=O)C1CCCCC1)C1CCC(Oc2ccncn2)CC1
InChIInChI=1S/C28H30F3N3O4S/c29-28(30,31)27(13-14-27)12-10-21-16-22(24(39-21)26(36)37)34(25(35)18-4-2-1-3-5-18)19-6-8-20(9-7-19)38-23-11-15-32-17-33-23/h11,15-20H,1-9,13-14H2,(H,36,37)
InChIKeyQZGANNHYLXICQJ-UHFFFAOYSA-N
MW561.63 g/mol
LogP6.23
Rot. Bonds6

About 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid

3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid (PubChem CID 70805016) has the molecular formula C28H30F3N3O4S and a molecular weight of 561.63 g/mol. Its IUPAC name is 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
PubChem CID70805016
Molecular FormulaC28H30F3N3O4S
Molecular Weight561.63 g/mol
Exact Mass561.19
IUPAC Name3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
SMILESO=C(O)c1sc(C#CC2(C(F)(F)F)CC2)cc1N(C(=O)C1CCCCC1)C1CCC(Oc2ccncn2)CC1
InChIInChI=1S/C28H30F3N3O4S/c29-28(30,31)27(13-14-27)12-10-21-16-22(24(39-21)26(36)37)34(25(35)18-4-2-1-3-5-18)19-6-8-20(9-7-19)38-23-11-15-32-17-33-23/h11,15-20H,1-9,13-14H2,(H,36,37)
InChIKeyQZGANNHYLXICQJ-UHFFFAOYSA-N
XLogP6.23
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.63
LogP ≤ 56.23
H-Bond Donors ≤ 51
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-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid (CID 70805016) is 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid is O=C(O)c1sc(C#CC2(C(F)(F)F)CC2)cc1N(C(=O)C1CCCCC1)C1CCC(Oc2ccncn2)CC1.
What is the InChIKey of 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
The InChIKey is QZGANNHYLXICQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N3O4S/c29-28(30,31)27(13-14-27)12-10-21-16-22(24(39-21)26(36)37)34(25(35)18-4-2-1-3-5-18)19-6-8-20(9-7-19)38-23-11-15-32-17-33-23/h11,15-20H,1-9,13-14H2,(H,36,37).
What are the key properties of 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid has a molecular weight of 561.63 g/mol, XLogP of 6.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[cyclohexanecarbonyl-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 70805016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).