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

C29H32F3N3O4S — CID 58114075

IUPAC3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)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(Oc3ccncn3)CC2)CC1
InChIInChI=1S/C29H32F3N3O4S/c1-18-2-4-19(5-3-18)26(36)35(20-6-8-21(9-7-20)39-24-11-15-33-17-34-24)23-16-22(40-25(23)27(37)38)10-12-28(13-14-28)29(30,31)32/h11,15-21H,2-9,13-14H2,1H3,(H,37,38)
InChIKeySOINOKCBCFSZKJ-UHFFFAOYSA-N
MW575.65 g/mol
LogP6.48
Rot. Bonds6

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

3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid (PubChem CID 58114075) has the molecular formula C29H32F3N3O4S and a molecular weight of 575.65 g/mol. Its IUPAC name is 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid
PubChem CID58114075
Molecular FormulaC29H32F3N3O4S
Molecular Weight575.65 g/mol
Exact Mass575.21
IUPAC Name3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)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(Oc3ccncn3)CC2)CC1
InChIInChI=1S/C29H32F3N3O4S/c1-18-2-4-19(5-3-18)26(36)35(20-6-8-21(9-7-20)39-24-11-15-33-17-34-24)23-16-22(40-25(23)27(37)38)10-12-28(13-14-28)29(30,31)32/h11,15-21H,2-9,13-14H2,1H3,(H,37,38)
InChIKeySOINOKCBCFSZKJ-UHFFFAOYSA-N
XLogP6.48
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.65
LogP ≤ 56.48
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-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
The IUPAC name of 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid (CID 58114075) is 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
The canonical SMILES for 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)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(Oc3ccncn3)CC2)CC1.
What is the InChIKey of 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
The InChIKey is SOINOKCBCFSZKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N3O4S/c1-18-2-4-19(5-3-18)26(36)35(20-6-8-21(9-7-20)39-24-11-15-33-17-34-24)23-16-22(40-25(23)27(37)38)10-12-28(13-14-28)29(30,31)32/h11,15-21H,2-9,13-14H2,1H3,(H,37,38).
What are the key properties of 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid?
3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid has a molecular weight of 575.65 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylcyclohexanecarbonyl)-(4-pyrimidin-4-yloxycyclohexyl)amino]-5-[2-[1-(trifluoromethyl)cyclopropyl]ethynyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 58114075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).