5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one

C27H30F3N5O2 — CID 177138262

About 5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one

5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one (PubChem CID 177138262) has the molecular formula C27H30F3N5O2 and a molecular weight of 513.56 g/mol. Its IUPAC name is 5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one.

Molecular Properties

• Compound Name: 5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one
• PubChem CID: 177138262
• Molecular Formula: C27H30F3N5O2
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.24
• IUPAC Name: 5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one
• SMILES: Cc1nc2nc([C@H]3CCO[C@@H](c4ccc(=O)n(C(C)C)c4)C3)nc(C34CC(C(F)(F)F)(C3)C4)c2nc1C
• InChI: InChI=1S/C27H30F3N5O2/c1-14(2)35-10-18(5-6-20(35)36)19-9-17(7-8-37-19)23-33-22(21-24(34-23)32-16(4)15(3)31-21)25-11-26(12-25,13-25)27(28,29)30/h5-6,10,14,17,19H,7-9,11-13H2,1-4H3/t17-,19+,25?,26?/m0/s1
• InChIKey: HJZPISXHIQVRSN-JXHSZPPQSA-N
• XLogP: 5.40
• TPSA: 82.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one?

The IUPAC name of 5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one (CID 177138262) is 5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one.

What is the SMILES notation for 5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one?

The canonical SMILES for 5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one is Cc1nc2nc([C@H]3CCO[C@@H](c4ccc(=O)n(C(C)C)c4)C3)nc(C34CC(C(F)(F)F)(C3)C4)c2nc1C.

What is the InChIKey of 5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one?

The InChIKey is HJZPISXHIQVRSN-JXHSZPPQSA-N. The full InChI is InChI=1S/C27H30F3N5O2/c1-14(2)35-10-18(5-6-20(35)36)19-9-17(7-8-37-19)23-33-22(21-24(34-23)32-16(4)15(3)31-21)25-11-26(12-25,13-25)27(28,29)30/h5-6,10,14,17,19H,7-9,11-13H2,1-4H3/t17-,19+,25?,26?/m0/s1.

What are the key properties of 5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one?

5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one has a molecular weight of 513.56 g/mol, XLogP of 5.40, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 177138262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).