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

C20H18F5N7O4 — CID 175128301

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

5-fluoro-4-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 175128301) has the molecular formula C20H18F5N7O4 and a molecular weight of 515.40 g/mol. Its IUPAC name is 5-fluoro-4-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 5-fluoro-4-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 175128301
• Molecular Formula: C20H18F5N7O4
• Molecular Weight: 515.40 g/mol
• Exact Mass: 515.13
• IUPAC Name: 5-fluoro-4-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: O=C(Cn1c(F)c(C(=O)NCC(F)(F)F)c(=O)n2nc(C3CCOCC3)cc12)Nc1ncc(F)cn1
• InChI: InChI=1S/C20H18F5N7O4/c21-11-6-26-19(27-7-11)29-13(33)8-31-14-5-12(10-1-3-36-4-2-10)30-32(14)18(35)15(16(31)22)17(34)28-9-20(23,24)25/h5-7,10H,1-4,8-9H2,(H,28,34)(H,26,27,29,33)
• InChIKey: VRFVPLRFVDZACB-UHFFFAOYSA-N
• XLogP: 1.39
• TPSA: 132.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.40
LogP ≤ 5	1.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 5-fluoro-4-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide (CID 175128301) is 5-fluoro-4-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide.

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

The canonical SMILES for 5-fluoro-4-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is O=C(Cn1c(F)c(C(=O)NCC(F)(F)F)c(=O)n2nc(C3CCOCC3)cc12)Nc1ncc(F)cn1.

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

The InChIKey is VRFVPLRFVDZACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N7O4/c21-11-6-26-19(27-7-11)29-13(33)8-31-14-5-12(10-1-3-36-4-2-10)30-32(14)18(35)15(16(31)22)17(34)28-9-20(23,24)25/h5-7,10H,1-4,8-9H2,(H,28,34)(H,26,27,29,33).

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

5-fluoro-4-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 515.40 g/mol, XLogP of 1.39, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-fluoro-4-[2-[(5-fluoropyrimidin-2-yl)amino]-2-oxoethyl]-2-(oxan-4-yl)-7-oxo-N-(2,2,2-trifluoroethyl)pyrazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 175128301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).