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

C26H27F5N6O2 — CID 177138395

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

1-(2,2-difluoroethylamino)-5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]pyridin-2-one (PubChem CID 177138395) has the molecular formula C26H27F5N6O2 and a molecular weight of 550.53 g/mol. Its IUPAC name is 1-(2,2-difluoroethylamino)-5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]pyridin-2-one.

Molecular Properties

• Compound Name: 1-(2,2-difluoroethylamino)-5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]pyridin-2-one
• PubChem CID: 177138395
• Molecular Formula: C26H27F5N6O2
• Molecular Weight: 550.53 g/mol
• Exact Mass: 550.21
• IUPAC Name: 1-(2,2-difluoroethylamino)-5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]pyridin-2-one
• SMILES: Cc1nc2nc([C@H]3CCO[C@@H](c4ccc(=O)n(NCC(F)F)c4)C3)nc(C34CC(C(F)(F)F)(C3)C4)c2nc1C
• InChI: InChI=1S/C26H27F5N6O2/c1-13-14(2)34-23-20(33-13)21(24-10-25(11-24,12-24)26(29,30)31)35-22(36-23)15-5-6-39-17(7-15)16-3-4-19(38)37(9-16)32-8-18(27)28/h3-4,9,15,17-18,32H,5-8,10-12H2,1-2H3/t15-,17+,24?,25?/m0/s1
• InChIKey: WITAIHVVTCWZOV-UWHSXYJQSA-N
• XLogP: 4.63
• TPSA: 94.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.53
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-(2,2-difluoroethylamino)-5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]pyridin-2-one (CID 177138395) is 1-(2,2-difluoroethylamino)-5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]pyridin-2-one.

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

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

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

The InChIKey is WITAIHVVTCWZOV-UWHSXYJQSA-N. The full InChI is InChI=1S/C26H27F5N6O2/c1-13-14(2)34-23-20(33-13)21(24-10-25(11-24,12-24)26(29,30)31)35-22(36-23)15-5-6-39-17(7-15)16-3-4-19(38)37(9-16)32-8-18(27)28/h3-4,9,15,17-18,32H,5-8,10-12H2,1-2H3/t15-,17+,24?,25?/m0/s1.

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

1-(2,2-difluoroethylamino)-5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]pyridin-2-one has a molecular weight of 550.53 g/mol, XLogP of 4.63, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,2-difluoroethylamino)-5-[(2R,4S)-4-[6,7-dimethyl-4-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]pteridin-2-yl]oxan-2-yl]pyridin-2-one is sourced from PubChem (CID 177138395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).