1-cyclobutyl-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

C28H30F3N5O2 — CID 177138228

About 1-cyclobutyl-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-cyclobutyl-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 177138228) has the molecular formula C28H30F3N5O2 and a molecular weight of 525.58 g/mol. Its IUPAC name is 1-cyclobutyl-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-cyclobutyl-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: 177138228
• Molecular Formula: C28H30F3N5O2
• Molecular Weight: 525.58 g/mol
• Exact Mass: 525.24
• IUPAC Name: 1-cyclobutyl-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(C5CCC5)c4)C3)nc(C34CC(C(F)(F)F)(C3)C4)c2nc1C
• InChI: InChI=1S/C28H30F3N5O2/c1-15-16(2)33-25-22(32-15)23(26-12-27(13-26,14-26)28(29,30)31)34-24(35-25)17-8-9-38-20(10-17)18-6-7-21(37)36(11-18)19-4-3-5-19/h6-7,11,17,19-20H,3-5,8-10,12-14H2,1-2H3/t17-,20+,26?,27?/m0/s1
• InChIKey: NDLQIMPWMCEDMD-FYADMIHTSA-N
• XLogP: 5.54
• TPSA: 82.79 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.58
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-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-cyclobutyl-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 177138228) is 1-cyclobutyl-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-cyclobutyl-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-cyclobutyl-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(C5CCC5)c4)C3)nc(C34CC(C(F)(F)F)(C3)C4)c2nc1C.

What is the InChIKey of 1-cyclobutyl-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 NDLQIMPWMCEDMD-FYADMIHTSA-N. The full InChI is InChI=1S/C28H30F3N5O2/c1-15-16(2)33-25-22(32-15)23(26-12-27(13-26,14-26)28(29,30)31)34-24(35-25)17-8-9-38-20(10-17)18-6-7-21(37)36(11-18)19-4-3-5-19/h6-7,11,17,19-20H,3-5,8-10,12-14H2,1-2H3/t17-,20+,26?,27?/m0/s1.

What are the key properties of 1-cyclobutyl-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-cyclobutyl-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 525.58 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-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 177138228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).