4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

C21H20F4N6O4 — CID 175568149

About 4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide

4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 175568149) has the molecular formula C21H20F4N6O4 and a molecular weight of 496.42 g/mol. Its IUPAC name is 4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 175568149
• Molecular Formula: C21H20F4N6O4
• Molecular Weight: 496.42 g/mol
• Exact Mass: 496.15
• IUPAC Name: 4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: O=C(Cn1cc(C(=O)NC(F)C(F)F)c(=O)n2nc(C3CCOCC3)cc12)Nc1ccc(F)cn1
• InChI: InChI=1S/C21H20F4N6O4/c22-12-1-2-15(26-8-12)27-16(32)10-30-9-13(20(33)28-19(25)18(23)24)21(34)31-17(30)7-14(29-31)11-3-5-35-6-4-11/h1-2,7-9,11,18-19H,3-6,10H2,(H,28,33)(H,26,27,32)
• InChIKey: VGBKNBFALIZRFJ-UHFFFAOYSA-N
• XLogP: 1.85
• TPSA: 119.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	1.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 175568149) is 4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is O=C(Cn1cc(C(=O)NC(F)C(F)F)c(=O)n2nc(C3CCOCC3)cc12)Nc1ccc(F)cn1.

What is the InChIKey of 4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is VGBKNBFALIZRFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O4/c22-12-1-2-15(26-8-12)27-16(32)10-30-9-13(20(33)28-19(25)18(23)24)21(34)31-17(30)7-14(29-31)11-3-5-35-6-4-11/h1-2,7-9,11,18-19H,3-6,10H2,(H,28,33)(H,26,27,32).

What are the key properties of 4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide?

4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 496.42 g/mol, XLogP of 1.85, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[(5-fluoro-2-pyridinyl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(1,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 175568149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).