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

C22H22F3N9O3 — CID 71506864

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

2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (PubChem CID 71506864) has the molecular formula C22H22F3N9O3 and a molecular weight of 517.47 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
• PubChem CID: 71506864
• Molecular Formula: C22H22F3N9O3
• Molecular Weight: 517.47 g/mol
• Exact Mass: 517.18
• IUPAC Name: 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate
• SMILES: N#CCC1(n2cc(C(N)=O)c(Nc3ccc(-c4cn[nH]c4)nc3)n2)CCN(C(=O)OCC(F)(F)F)CC1
• InChI: InChI=1S/C22H22F3N9O3/c23-22(24,25)13-37-20(36)33-7-4-21(3-6-26,5-8-33)34-12-16(18(27)35)19(32-34)31-15-1-2-17(28-11-15)14-9-29-30-10-14/h1-2,9-12H,3-5,7-8,13H2,(H2,27,35)(H,29,30)(H,31,32)
• InChIKey: AFIWMJZBAJUSCH-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 167.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.47
LogP ≤ 5	2.91
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-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?

The IUPAC name of 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate (CID 71506864) is 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-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-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate?

The canonical SMILES for 2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is N#CCC1(n2cc(C(N)=O)c(Nc3ccc(-c4cn[nH]c4)nc3)n2)CCN(C(=O)OCC(F)(F)F)CC1.

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

The InChIKey is AFIWMJZBAJUSCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3N9O3/c23-22(24,25)13-37-20(36)33-7-4-21(3-6-26,5-8-33)34-12-16(18(27)35)19(32-34)31-15-1-2-17(28-11-15)14-9-29-30-10-14/h1-2,9-12H,3-5,7-8,13H2,(H2,27,35)(H,29,30)(H,31,32).

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

2,2,2-trifluoroethyl 4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate has a molecular weight of 517.47 g/mol, XLogP of 2.91, 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-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]-4-(cyanomethyl)piperidine-1-carboxylate is sourced from PubChem (CID 71506864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).