(2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide

C25H22F3N7O3 — CID 69330738

About (2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide

(2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 69330738) has the molecular formula C25H22F3N7O3 and a molecular weight of 525.49 g/mol. Its IUPAC name is (2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide
• PubChem CID: 69330738
• Molecular Formula: C25H22F3N7O3
• Molecular Weight: 525.49 g/mol
• Exact Mass: 525.17
• IUPAC Name: (2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide
• SMILES: C[C@@H]1CC[C@@H](C(N)=O)N1c1cc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1
• InChI: InChI=1S/C25H22F3N7O3/c1-12-5-8-17(23(30)36)35(12)18-9-13(25(26,27)28)6-7-14(18)16-10-20(32-11-31-16)38-19-4-2-3-15-21(19)34-22(29)24(37)33-15/h2-4,6-7,9-12,17H,5,8H2,1H3,(H2,29,34)(H2,30,36)(H,33,37)/t12-,17+/m1/s1
• InChIKey: UPVNIMKNWZMLAZ-PXAZEXFGSA-N
• XLogP: 3.62
• TPSA: 153.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.49
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide?

The IUPAC name of (2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide (CID 69330738) is (2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide?

The canonical SMILES for (2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide is C[C@@H]1CC[C@@H](C(N)=O)N1c1cc(C(F)(F)F)ccc1-c1cc(Oc2cccc3[nH]c(=O)c(N)nc23)ncn1.

What is the InChIKey of (2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide?

The InChIKey is UPVNIMKNWZMLAZ-PXAZEXFGSA-N. The full InChI is InChI=1S/C25H22F3N7O3/c1-12-5-8-17(23(30)36)35(12)18-9-13(25(26,27)28)6-7-14(18)16-10-20(32-11-31-16)38-19-4-2-3-15-21(19)34-22(29)24(37)33-15/h2-4,6-7,9-12,17H,5,8H2,1H3,(H2,29,34)(H2,30,36)(H,33,37)/t12-,17+/m1/s1.

What are the key properties of (2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide?

(2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 525.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,5R)-1-[2-[6-[(3-amino-2-oxo-1H-quinoxalin-5-yl)oxy]pyrimidin-4-yl]-5-(trifluoromethyl)phenyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 69330738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).