N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride

C21H23ClF3N7O3 — CID 118061048

About N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride

N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride (PubChem CID 118061048) has the molecular formula C21H23ClF3N7O3 and a molecular weight of 513.91 g/mol. Its IUPAC name is N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride
• PubChem CID: 118061048
• Molecular Formula: C21H23ClF3N7O3
• Molecular Weight: 513.91 g/mol
• Exact Mass: 513.15
• IUPAC Name: N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride
• SMILES: Cl.Cn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(N2CCC(C)(C)C2=O)n1
• InChI: InChI=1S/C21H22F3N7O3.ClH/c1-20(2)5-7-31(19(20)33)16-13(9-30(3)29-16)27-17(32)14-10-34-18(28-14)12-4-6-25-15(8-12)26-11-21(22,23)24;/h4,6,8-10H,5,7,11H2,1-3H3,(H,25,26)(H,27,32);1H
• InChIKey: YCUSRMQYNGTCRR-UHFFFAOYSA-N
• XLogP: 3.88
• TPSA: 118.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.91
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride (CID 118061048) is N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride.

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

The canonical SMILES for N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride is Cl.Cn1cc(NC(=O)c2coc(-c3ccnc(NCC(F)(F)F)c3)n2)c(N2CCC(C)(C)C2=O)n1.

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

The InChIKey is YCUSRMQYNGTCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F3N7O3.ClH/c1-20(2)5-7-31(19(20)33)16-13(9-30(3)29-16)27-17(32)14-10-34-18(28-14)12-4-6-25-15(8-12)26-11-21(22,23)24;/h4,6,8-10H,5,7,11H2,1-3H3,(H,25,26)(H,27,32);1H.

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

N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride has a molecular weight of 513.91 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(3,3-dimethyl-2-oxopyrrolidin-1-yl)-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide;hydrochloride is sourced from PubChem (CID 118061048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).