6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

C28H26F3N7O — CID 118356351

About 6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine

6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 118356351) has the molecular formula C28H26F3N7O and a molecular weight of 533.56 g/mol. Its IUPAC name is 6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 118356351
• Molecular Formula: C28H26F3N7O
• Molecular Weight: 533.56 g/mol
• Exact Mass: 533.22
• IUPAC Name: 6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: COc1cc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)cc6)c(C(F)(F)F)[nH]5)CC4)ncnc3[nH]2)ccn1
• InChI: InChI=1S/C28H26F3N7O/c1-16-3-5-17(6-4-16)23-24(28(29,30)31)37-25(36-23)18-8-11-38(12-9-18)27-20-14-21(35-26(20)33-15-34-27)19-7-10-32-22(13-19)39-2/h3-7,10,13-15,18H,8-9,11-12H2,1-2H3,(H,36,37)(H,33,34,35)
• InChIKey: MSXDWISNENUDHL-UHFFFAOYSA-N
• XLogP: 6.13
• TPSA: 95.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.56
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 118356351) is 6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is COc1cc(-c2cc3c(N4CCC(c5nc(-c6ccc(C)cc6)c(C(F)(F)F)[nH]5)CC4)ncnc3[nH]2)ccn1.

What is the InChIKey of 6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is MSXDWISNENUDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F3N7O/c1-16-3-5-17(6-4-16)23-24(28(29,30)31)37-25(36-23)18-8-11-38(12-9-18)27-20-14-21(35-26(20)33-15-34-27)19-7-10-32-22(13-19)39-2/h3-7,10,13-15,18H,8-9,11-12H2,1-2H3,(H,36,37)(H,33,34,35).

What are the key properties of 6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine?

6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 533.56 g/mol, XLogP of 6.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-methoxy-4-pyridinyl)-4-[4-[4-(4-methylphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 118356351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).