1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

C20H21F5N6O3S — CID 89464547

About 1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide

1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (PubChem CID 89464547) has the molecular formula C20H21F5N6O3S and a molecular weight of 520.48 g/mol. Its IUPAC name is 1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
• PubChem CID: 89464547
• Molecular Formula: C20H21F5N6O3S
• Molecular Weight: 520.48 g/mol
• Exact Mass: 520.13
• IUPAC Name: 1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide
• SMILES: N#CC1CC(NCC(F)(F)F)CCC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1
• InChI: InChI=1S/C20H21F5N6O3S/c21-19(22)35(33,34)14-4-1-12(2-5-14)29-18-15(17(27)32)9-31(30-18)16-6-3-13(7-11(16)8-26)28-10-20(23,24)25/h1-2,4-5,9,11,13,16,19,28H,3,6-7,10H2,(H2,27,32)(H,29,30)
• InChIKey: MUHKMCCWBAMDKK-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 142.90 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.48
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?

The IUPAC name of 1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide (CID 89464547) is 1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide.

What is the SMILES notation for 1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?

The canonical SMILES for 1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is N#CC1CC(NCC(F)(F)F)CCC1n1cc(C(N)=O)c(Nc2ccc(S(=O)(=O)C(F)F)cc2)n1.

What is the InChIKey of 1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?

The InChIKey is MUHKMCCWBAMDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N6O3S/c21-19(22)35(33,34)14-4-1-12(2-5-14)29-18-15(17(27)32)9-31(30-18)16-6-3-13(7-11(16)8-26)28-10-20(23,24)25/h1-2,4-5,9,11,13,16,19,28H,3,6-7,10H2,(H2,27,32)(H,29,30).

What are the key properties of 1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide?

1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide has a molecular weight of 520.48 g/mol, XLogP of 3.11, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-cyano-4-(2,2,2-trifluoroethylamino)cyclohexyl]-3-[4-(difluoromethylsulfonyl)anilino]pyrazole-4-carboxamide is sourced from PubChem (CID 89464547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).