2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

C21H21F6N7O4 — CID 89462771

About 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate

2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 89462771) has the molecular formula C21H21F6N7O4 and a molecular weight of 549.43 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
• PubChem CID: 89462771
• Molecular Formula: C21H21F6N7O4
• Molecular Weight: 549.43 g/mol
• Exact Mass: 549.16
• IUPAC Name: 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
• SMILES: N#CCC1(n2cc(C(N)=O)c(Nc3ccc(C(O)C(F)(F)F)nc3)n2)CCN(C(=O)OCC(F)(F)F)CC1
• InChI: InChI=1S/C21H21F6N7O4/c22-20(23,24)11-38-18(37)33-7-4-19(3-6-28,5-8-33)34-10-13(16(29)36)17(32-34)31-12-1-2-14(30-9-12)15(35)21(25,26)27/h1-2,9-10,15,35H,3-5,7-8,11H2,(H2,29,36)(H,31,32)
• InChIKey: GDKZKFJAUFDVQH-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 159.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.43
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?

The IUPAC name of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 89462771) is 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

What is the SMILES notation for 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?

The canonical SMILES for 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(C(O)C(F)(F)F)nc3)n2)CCN(C(=O)OCC(F)(F)F)CC1.

What is the InChIKey of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?

The InChIKey is GDKZKFJAUFDVQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F6N7O4/c22-20(23,24)11-38-18(37)33-7-4-19(3-6-28,5-8-33)34-10-13(16(29)36)17(32-34)31-12-1-2-14(30-9-12)15(35)21(25,26)27/h1-2,9-10,15,35H,3-5,7-8,11H2,(H2,29,36)(H,31,32).

What are the key properties of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?

2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 549.43 g/mol, XLogP of 3.12, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 89462771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).