4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

C29H33F4N7O — CID 59322372

About 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one

4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (PubChem CID 59322372) has the molecular formula C29H33F4N7O and a molecular weight of 571.62 g/mol. Its IUPAC name is 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• PubChem CID: 59322372
• Molecular Formula: C29H33F4N7O
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.27
• IUPAC Name: 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one
• SMILES: CC1(C)C(=O)Nc2ncnc(N3CCC(c4nc(-c5ccc(F)c(C(F)(F)F)c5)cn4CCN4CCCC4)CC3)c21
• InChI: InChI=1S/C29H33F4N7O/c1-28(2)23-24(37-27(28)41)34-17-35-26(23)39-11-7-18(8-12-39)25-36-22(16-40(25)14-13-38-9-3-4-10-38)19-5-6-21(30)20(15-19)29(31,32)33/h5-6,15-18H,3-4,7-14H2,1-2H3,(H,34,35,37,41)
• InChIKey: IEJPAOAXPROQRC-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 79.18 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The IUPAC name of 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one (CID 59322372) is 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one.

What is the SMILES notation for 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The canonical SMILES for 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is CC1(C)C(=O)Nc2ncnc(N3CCC(c4nc(-c5ccc(F)c(C(F)(F)F)c5)cn4CCN4CCCC4)CC3)c21.

What is the InChIKey of 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

The InChIKey is IEJPAOAXPROQRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N7O/c1-28(2)23-24(37-27(28)41)34-17-35-26(23)39-11-7-18(8-12-39)25-36-22(16-40(25)14-13-38-9-3-4-10-38)19-5-6-21(30)20(15-19)29(31,32)33/h5-6,15-18H,3-4,7-14H2,1-2H3,(H,34,35,37,41).

What are the key properties of 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one?

4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one has a molecular weight of 571.62 g/mol, XLogP of 5.21, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[4-fluoro-3-(trifluoromethyl)phenyl]-1-(2-pyrrolidin-1-ylethyl)imidazol-2-yl]piperidin-1-yl]-5,5-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 59322372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).