4-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine

C26H29F4N7 — CID 74766899

About 4-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine

4-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine (PubChem CID 74766899) has the molecular formula C26H29F4N7 and a molecular weight of 515.56 g/mol. Its IUPAC name is 4-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 74766899
• Molecular Formula: C26H29F4N7
• Molecular Weight: 515.56 g/mol
• Exact Mass: 515.24
• IUPAC Name: 4-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine
• SMILES: Fc1ccc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc5c4CCN5)CC3)n2)cc1C(F)(F)F
• InChI: InChI=1S/C26H29F4N7/c27-21-3-2-18(14-20(21)26(28,29)30)22-15-37(13-12-35-8-1-9-35)24(34-22)17-5-10-36(11-6-17)25-19-4-7-31-23(19)32-16-33-25/h2-3,14-17H,1,4-13H2,(H,31,32,33)
• InChIKey: KISMUXNZFGCRAK-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 62.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.56
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 4-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine (CID 74766899) is 4-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 4-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 4-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine is Fc1ccc(-c2cn(CCN3CCC3)c(C3CCN(c4ncnc5c4CCN5)CC3)n2)cc1C(F)(F)F.

What is the InChIKey of 4-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is KISMUXNZFGCRAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29F4N7/c27-21-3-2-18(14-20(21)26(28,29)30)22-15-37(13-12-35-8-1-9-35)24(34-22)17-5-10-36(11-6-17)25-19-4-7-31-23(19)32-16-33-25/h2-3,14-17H,1,4-13H2,(H,31,32,33).

What are the key properties of 4-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine?

4-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 515.56 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[1-[2-(azetidin-1-yl)ethyl]-4-[4-fluoro-3-(trifluoromethyl)phenyl]imidazol-2-yl]piperidin-1-yl]-6,7-dihydro-5H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 74766899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).