N-(3-carbamoyl-1-piperidin-4-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride

C20H22ClF3N8O3 — CID 171370329

About N-(3-carbamoyl-1-piperidin-4-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride

N-(3-carbamoyl-1-piperidin-4-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride (PubChem CID 171370329) has the molecular formula C20H22ClF3N8O3 and a molecular weight of 514.90 g/mol. Its IUPAC name is N-(3-carbamoyl-1-piperidin-4-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-(3-carbamoyl-1-piperidin-4-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride
• PubChem CID: 171370329
• Molecular Formula: C20H22ClF3N8O3
• Molecular Weight: 514.90 g/mol
• Exact Mass: 514.15
• IUPAC Name: N-(3-carbamoyl-1-piperidin-4-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride
• SMILES: Cl.NC(=O)c1nn(C2CCNCC2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1
• InChI: InChI=1S/C20H21F3N8O3.ClH/c21-20(22,23)10-27-15-7-11(1-6-26-15)19-29-14(9-34-19)18(33)28-13-8-31(30-16(13)17(24)32)12-2-4-25-5-3-12;/h1,6-9,12,25H,2-5,10H2,(H2,24,32)(H,26,27)(H,28,33);1H
• InChIKey: ZWMYMVBRVLAHGT-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 152.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.90
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(3-carbamoyl-1-piperidin-4-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride?

The IUPAC name of N-(3-carbamoyl-1-piperidin-4-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride (CID 171370329) is N-(3-carbamoyl-1-piperidin-4-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride.

What is the SMILES notation for N-(3-carbamoyl-1-piperidin-4-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride?

The canonical SMILES for N-(3-carbamoyl-1-piperidin-4-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride is Cl.NC(=O)c1nn(C2CCNCC2)cc1NC(=O)c1coc(-c2ccnc(NCC(F)(F)F)c2)n1.

What is the InChIKey of N-(3-carbamoyl-1-piperidin-4-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride?

The InChIKey is ZWMYMVBRVLAHGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N8O3.ClH/c21-20(22,23)10-27-15-7-11(1-6-26-15)19-29-14(9-34-19)18(33)28-13-8-31(30-16(13)17(24)32)12-2-4-25-5-3-12;/h1,6-9,12,25H,2-5,10H2,(H2,24,32)(H,26,27)(H,28,33);1H.

What are the key properties of N-(3-carbamoyl-1-piperidin-4-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride?

N-(3-carbamoyl-1-piperidin-4-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride has a molecular weight of 514.90 g/mol, XLogP of 2.60, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-carbamoyl-1-piperidin-4-ylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 171370329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).