4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(3-methoxyphenyl)-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine

C89H82F5N17O6 — CID 161293686

About 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(3-methoxyphenyl)-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine

4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(3-methoxyphenyl)-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine (PubChem CID 161293686) has the molecular formula C89H82F5N17O6 and a molecular weight of 1580.74 g/mol. Its IUPAC name is 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(3-methoxyphenyl)-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine.

Molecular Properties

• Compound Name: 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(3-methoxyphenyl)-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine
• PubChem CID: 161293686
• Molecular Formula: C89H82F5N17O6
• Molecular Weight: 1580.74 g/mol
• Exact Mass: 1579.66
• IUPAC Name: 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(3-methoxyphenyl)-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine
• SMILES: C#Cc1ccc(C2=Cc3c(ncnc3N3CCC(c4nc(-c5ccc6c(c5)OC(F)(F)O6)c(C)[nH]4)CC3)C2)cc1.COc1ccc(-c2nc(C3CCN(c4ncnc5c4C=C(c4cnn(C(C)F)c4)C5)CC3)[nH]c2C)cc1.COc1cccc(C2=Cc3c(ncnc3N3CCC(c4nc(-c5ccc6c(c5)OC(F)(F)O6)c(C)[nH]4)CC3)C2)c1
• InChI: InChI=1S/C31H25F2N5O2.C30H27F2N5O3.C28H30FN7O/c1-3-19-4-6-20(7-5-19)23-14-24-25(15-23)34-17-35-30(24)38-12-10-21(11-13-38)29-36-18(2)28(37-29)22-8-9-26-27(16-22)40-31(32,33)39-26;1-17-27(20-6-7-25-26(15-20)40-30(31,32)39-25)36-28(35-17)18-8-10-37(11-9-18)29-23-13-21(14-24(23)33-16-34-29)19-4-3-5-22(12-19)38-2;1-17-26(19-4-6-23(37-3)7-5-19)34-27(33-17)20-8-10-35(11-9-20)28-24-12-21(13-25(24)30-16-31-28)22-14-32-36(15-22)18(2)29/h1,4-9,14,16-17,21H,10-13,15H2,2H3,(H,36,37);3-7,12-13,15-16,18H,8-11,14H2,1-2H3,(H,35,36);4-7,12,14-16,18,20H,8-11,13H2,1-3H3,(H,33,34)
• InChIKey: VGRQPSOOLSEOFE-UHFFFAOYSA-N
• XLogP: 17.29
• TPSA: 246.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 20
• Rotatable Bonds: 15
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1580.74
LogP ≤ 5	17.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(3-methoxyphenyl)-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine (CID 161293686) is 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(3-methoxyphenyl)-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine.

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

The canonical SMILES for 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(3-methoxyphenyl)-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine is C#Cc1ccc(C2=Cc3c(ncnc3N3CCC(c4nc(-c5ccc6c(c5)OC(F)(F)O6)c(C)[nH]4)CC3)C2)cc1.COc1ccc(-c2nc(C3CCN(c4ncnc5c4C=C(c4cnn(C(C)F)c4)C5)CC3)[nH]c2C)cc1.COc1cccc(C2=Cc3c(ncnc3N3CCC(c4nc(-c5ccc6c(c5)OC(F)(F)O6)c(C)[nH]4)CC3)C2)c1.

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

The InChIKey is VGRQPSOOLSEOFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25F2N5O2.C30H27F2N5O3.C28H30FN7O/c1-3-19-4-6-20(7-5-19)23-14-24-25(15-23)34-17-35-30(24)38-12-10-21(11-13-38)29-36-18(2)28(37-29)22-8-9-26-27(16-22)40-31(32,33)39-26;1-17-27(20-6-7-25-26(15-20)40-30(31,32)39-25)36-28(35-17)18-8-10-37(11-9-18)29-23-13-21(14-24(23)33-16-34-29)19-4-3-5-22(12-19)38-2;1-17-26(19-4-6-23(37-3)7-5-19)34-27(33-17)20-8-10-35(11-9-20)28-24-12-21(13-25(24)30-16-31-28)22-14-32-36(15-22)18(2)29/h1,4-9,14,16-17,21H,10-13,15H2,2H3,(H,36,37);3-7,12-13,15-16,18H,8-11,14H2,1-2H3,(H,35,36);4-7,12,14-16,18,20H,8-11,13H2,1-3H3,(H,33,34).

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

4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(3-methoxyphenyl)-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine has a molecular weight of 1580.74 g/mol, XLogP of 17.29, 15 rotatable bonds, 3 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(4-ethynylphenyl)-7H-cyclopenta[d]pyrimidine;4-[4-[4-(2,2-difluoro-1,3-benzodioxol-5-yl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-6-(3-methoxyphenyl)-7H-cyclopenta[d]pyrimidine;6-[1-(1-fluoroethyl)pyrazol-4-yl]-4-[4-[4-(4-methoxyphenyl)-5-methyl-1H-imidazol-2-yl]piperidin-1-yl]-7H-cyclopenta[d]pyrimidine is sourced from PubChem (CID 161293686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).