1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

C23H24F6N6O — CID 89464083

About 1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide

1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (PubChem CID 89464083) has the molecular formula C23H24F6N6O and a molecular weight of 514.47 g/mol. Its IUPAC name is 1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
• PubChem CID: 89464083
• Molecular Formula: C23H24F6N6O
• Molecular Weight: 514.47 g/mol
• Exact Mass: 514.19
• IUPAC Name: 1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide
• SMILES: N#CC1CC(NC(C2CC2)C(F)(F)F)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1
• InChI: InChI=1S/C23H24F6N6O/c24-22(25,26)14-3-5-15(6-4-14)33-21-17(20(31)36)11-35(34-21)18-8-7-16(9-13(18)10-30)32-19(12-1-2-12)23(27,28)29/h3-6,11-13,16,18-19,32H,1-2,7-9H2,(H2,31,36)(H,33,34)
• InChIKey: WQMCXWOLQWFHFX-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 108.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.47
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?

The IUPAC name of 1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide (CID 89464083) is 1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?

The canonical SMILES for 1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is N#CC1CC(NC(C2CC2)C(F)(F)F)CCC1n1cc(C(N)=O)c(Nc2ccc(C(F)(F)F)cc2)n1.

What is the InChIKey of 1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?

The InChIKey is WQMCXWOLQWFHFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F6N6O/c24-22(25,26)14-3-5-15(6-4-14)33-21-17(20(31)36)11-35(34-21)18-8-7-16(9-13(18)10-30)32-19(12-1-2-12)23(27,28)29/h3-6,11-13,16,18-19,32H,1-2,7-9H2,(H2,31,36)(H,33,34).

What are the key properties of 1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide?

1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide has a molecular weight of 514.47 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyano-4-[(1-cyclopropyl-2,2,2-trifluoroethyl)amino]cyclohexyl]-3-[4-(trifluoromethyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89464083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).