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

C21H24F3N9O3 — CID 162569628

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

2,2,2-trifluoroethyl 4-(aminomethyl)-4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate (PubChem CID 162569628) has the molecular formula C21H24F3N9O3 and a molecular weight of 507.48 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 4-(aminomethyl)-4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: 2,2,2-trifluoroethyl 4-(aminomethyl)-4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• PubChem CID: 162569628
• Molecular Formula: C21H24F3N9O3
• Molecular Weight: 507.48 g/mol
• Exact Mass: 507.20
• IUPAC Name: 2,2,2-trifluoroethyl 4-(aminomethyl)-4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate
• SMILES: NCC1(n2cc(C(N)=O)c(Nc3ccc(-c4cn[nH]c4)nc3)n2)CCN(C(=O)OCC(F)(F)F)CC1
• InChI: InChI=1S/C21H24F3N9O3/c22-21(23,24)12-36-19(35)32-5-3-20(11-25,4-6-32)33-10-15(17(26)34)18(31-33)30-14-1-2-16(27-9-14)13-7-28-29-8-13/h1-2,7-10H,3-6,11-12,25H2,(H2,26,34)(H,28,29)(H,30,31)
• InChIKey: MEKVEOVMKHSNHH-UHFFFAOYSA-N
• XLogP: 1.96
• TPSA: 170.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.48
LogP ≤ 5	1.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2,2,2-trifluoroethyl 4-(aminomethyl)-4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate (CID 162569628) is 2,2,2-trifluoroethyl 4-(aminomethyl)-4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate.

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

The canonical SMILES for 2,2,2-trifluoroethyl 4-(aminomethyl)-4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate is NCC1(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-(aminomethyl)-4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate?

The InChIKey is MEKVEOVMKHSNHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N9O3/c22-21(23,24)12-36-19(35)32-5-3-20(11-25,4-6-32)33-10-15(17(26)34)18(31-33)30-14-1-2-16(27-9-14)13-7-28-29-8-13/h1-2,7-10H,3-6,11-12,25H2,(H2,26,34)(H,28,29)(H,30,31).

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

2,2,2-trifluoroethyl 4-(aminomethyl)-4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate has a molecular weight of 507.48 g/mol, XLogP of 1.96, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2,2-trifluoroethyl 4-(aminomethyl)-4-[4-carbamoyl-3-[[6-(1H-pyrazol-4-yl)-3-pyridinyl]amino]pyrazol-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 162569628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).