6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine

C89H85F7N18O3 — CID 158863587

About 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine

6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 158863587) has the molecular formula C89H85F7N18O3 and a molecular weight of 1587.77 g/mol. Its IUPAC name is 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine
• PubChem CID: 158863587
• Molecular Formula: C89H85F7N18O3
• Molecular Weight: 1587.77 g/mol
• Exact Mass: 1586.69
• IUPAC Name: 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine
• SMILES: C#Cc1ccc(-c2cc3c(N4CCC(c5nc(-c6ccc(OC)cc6)c(C(F)(F)F)[nH]5)CC4)ncnc3[nH]2)cc1.COc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(C)cc6)cc45)CC3)[nH]c2C(F)(F)F)cc1.COc1ccc(C2=C(C)N=C(C3(C)CCN(c4ncnc5c4C=C(c4cnn(C(C)F)c4)C5)CC3)C2)cc1
• InChI: InChI=1S/C30H25F3N6O.C30H33FN6O.C29H27F3N6O/c1-3-18-4-6-19(7-5-18)24-16-23-28(36-24)34-17-35-29(23)39-14-12-21(13-15-39)27-37-25(26(38-27)30(31,32)33)20-8-10-22(40-2)11-9-20;1-19-25(21-5-7-24(38-4)8-6-21)15-28(35-19)30(3)9-11-36(12-10-30)29-26-13-22(14-27(26)32-18-33-29)23-16-34-37(17-23)20(2)31;1-17-3-5-18(6-4-17)23-15-22-27(35-23)33-16-34-28(22)38-13-11-20(12-14-38)26-36-24(25(37-26)29(30,31)32)19-7-9-21(39-2)10-8-19/h1,4-11,16-17,21H,12-15H2,2H3,(H,37,38)(H,34,35,36);5-8,13,16-18,20H,9-12,14-15H2,1-4H3;3-10,15-16,20H,11-14H2,1-2H3,(H,36,37)(H,33,34,35)
• InChIKey: JAYIFDUPPOPANR-UHFFFAOYSA-N
• XLogP: 19.29
• TPSA: 233.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.77
LogP ≤ 5	19.29
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The IUPAC name of 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine (CID 158863587) is 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine is C#Cc1ccc(-c2cc3c(N4CCC(c5nc(-c6ccc(OC)cc6)c(C(F)(F)F)[nH]5)CC4)ncnc3[nH]2)cc1.COc1ccc(-c2nc(C3CCN(c4ncnc5[nH]c(-c6ccc(C)cc6)cc45)CC3)[nH]c2C(F)(F)F)cc1.COc1ccc(C2=C(C)N=C(C3(C)CCN(c4ncnc5c4C=C(c4cnn(C(C)F)c4)C5)CC3)C2)cc1.

What is the InChIKey of 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?

The InChIKey is JAYIFDUPPOPANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25F3N6O.C30H33FN6O.C29H27F3N6O/c1-3-18-4-6-19(7-5-18)24-16-23-28(36-24)34-17-35-29(23)39-14-12-21(13-15-39)27-37-25(26(38-27)30(31,32)33)20-8-10-22(40-2)11-9-20;1-19-25(21-5-7-24(38-4)8-6-21)15-28(35-19)30(3)9-11-36(12-10-30)29-26-13-22(14-27(26)32-18-33-29)23-16-34-37(17-23)20(2)31;1-17-3-5-18(6-4-17)23-15-22-27(35-23)33-16-34-28(22)38-13-11-20(12-14-38)26-36-24(25(37-26)29(30,31)32)19-7-9-21(39-2)10-8-19/h1,4-11,16-17,21H,12-15H2,2H3,(H,37,38)(H,34,35,36);5-8,13,16-18,20H,9-12,14-15H2,1-4H3;3-10,15-16,20H,11-14H2,1-2H3,(H,36,37)(H,33,34,35).

What are the key properties of 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine?

6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 1587.77 g/mol, XLogP of 19.29, 16 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-ethynylphenyl)-4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-7H-pyrrolo[2,3-d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-3H-pyrrol-2-yl]-4-methylpiperidin-1-yl]-7H-cyclopenta[d]pyrimidine;4-[4-[4-(4-methoxyphenyl)-5-(trifluoromethyl)-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 158863587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).