N-[2-amino-5-(trifluoromethyl)phenyl]-5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazole-3-carboxamide

C22H19F3N6O4 — CID 58182609

About N-[2-amino-5-(trifluoromethyl)phenyl]-5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazole-3-carboxamide

N-[2-amino-5-(trifluoromethyl)phenyl]-5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazole-3-carboxamide (PubChem CID 58182609) has the molecular formula C22H19F3N6O4 and a molecular weight of 488.43 g/mol. Its IUPAC name is N-[2-amino-5-(trifluoromethyl)phenyl]-5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-amino-5-(trifluoromethyl)phenyl]-5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazole-3-carboxamide
• PubChem CID: 58182609
• Molecular Formula: C22H19F3N6O4
• Molecular Weight: 488.43 g/mol
• Exact Mass: 488.14
• IUPAC Name: N-[2-amino-5-(trifluoromethyl)phenyl]-5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazole-3-carboxamide
• SMILES: C[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N)no1
• InChI: InChI=1S/C22H19F3N6O4/c1-10(6-16(32)19-12-3-5-18(33)30-20(12)28-9-27-19)17-8-15(31-35-17)21(34)29-14-7-11(22(23,24)25)2-4-13(14)26/h2,4,7-10H,3,5-6,26H2,1H3,(H,29,34)(H,27,28,30,33)/t10-/m0/s1
• InChIKey: XSNUCRNZAIHFID-JTQLQIEISA-N
• XLogP: 3.58
• TPSA: 153.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	488.43
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-amino-5-(trifluoromethyl)phenyl]-5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazole-3-carboxamide?

The IUPAC name of N-[2-amino-5-(trifluoromethyl)phenyl]-5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazole-3-carboxamide (CID 58182609) is N-[2-amino-5-(trifluoromethyl)phenyl]-5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazole-3-carboxamide.

What is the SMILES notation for N-[2-amino-5-(trifluoromethyl)phenyl]-5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazole-3-carboxamide?

The canonical SMILES for N-[2-amino-5-(trifluoromethyl)phenyl]-5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazole-3-carboxamide is C[C@@H](CC(=O)c1ncnc2c1CCC(=O)N2)c1cc(C(=O)Nc2cc(C(F)(F)F)ccc2N)no1.

What is the InChIKey of N-[2-amino-5-(trifluoromethyl)phenyl]-5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazole-3-carboxamide?

The InChIKey is XSNUCRNZAIHFID-JTQLQIEISA-N. The full InChI is InChI=1S/C22H19F3N6O4/c1-10(6-16(32)19-12-3-5-18(33)30-20(12)28-9-27-19)17-8-15(31-35-17)21(34)29-14-7-11(22(23,24)25)2-4-13(14)26/h2,4,7-10H,3,5-6,26H2,1H3,(H,29,34)(H,27,28,30,33)/t10-/m0/s1.

What are the key properties of N-[2-amino-5-(trifluoromethyl)phenyl]-5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazole-3-carboxamide?

N-[2-amino-5-(trifluoromethyl)phenyl]-5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 488.43 g/mol, XLogP of 3.58, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-amino-5-(trifluoromethyl)phenyl]-5-[(2S)-4-oxo-4-(7-oxo-6,8-dihydro-5H-pyrido[2,3-d]pyrimidin-4-yl)butan-2-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 58182609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).