2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

C98H97F2N17O11 — CID 159405724

About 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile

2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (PubChem CID 159405724) has the molecular formula C98H97F2N17O11 and a molecular weight of 1726.96 g/mol. Its IUPAC name is 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

Molecular Properties

• Compound Name: 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• PubChem CID: 159405724
• Molecular Formula: C98H97F2N17O11
• Molecular Weight: 1726.96 g/mol
• Exact Mass: 1725.75
• IUPAC Name: 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile
• SMILES: COc1cc(C2=Cc3c(ncnc3-c3ccc(OC4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)C2)ccc1N1CCN(C2COC2)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2ncnc3c2C=C(c2cccc(Cn4ccnc4)c2)C3)ccc1OC1CCOCC1
• InChI: InChI=1S/C35H36F2N6O5.C34H36N6O4.C29H25N5O2/c1-46-31-15-22(2-4-29(31)42-10-8-41(9-11-42)26-18-47-19-26)24-13-27-28(14-24)39-21-40-34(27)23-3-5-30(25(12-23)16-38)48-32-6-7-43(33(45)17-44)20-35(32,36)37;35-19-25-17-24(3-6-32(25)44-28-8-11-40(12-9-28)33(42)20-41)34-29-18-31(37-30(29)7-10-36-34)23-1-4-26(5-2-23)38-13-15-39(16-14-38)27-21-43-22-27;30-16-24-13-22(4-5-28(24)36-25-6-10-35-11-7-25)29-26-14-23(15-27(26)32-18-33-29)21-3-1-2-20(12-21)17-34-9-8-31-19-34/h2-5,12-13,15,21,26,32,44H,6-11,14,17-20H2,1H3;1-7,10,17-18,27-28,37,41H,8-9,11-16,20-22H2;1-5,8-9,12-14,18-19,25H,6-7,10-11,15,17H2
• InChIKey: LNXRNHRRUMJVJW-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 328.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1726.96
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The IUPAC name of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile (CID 159405724) is 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile.

What is the SMILES notation for 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The canonical SMILES for 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is COc1cc(C2=Cc3c(ncnc3-c3ccc(OC4CCN(C(=O)CO)CC4(F)F)c(C#N)c3)C2)ccc1N1CCN(C2COC2)CC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ccc1OC1CCN(C(=O)CO)CC1.N#Cc1cc(-c2ncnc3c2C=C(c2cccc(Cn4ccnc4)c2)C3)ccc1OC1CCOCC1.

What is the InChIKey of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

The InChIKey is LNXRNHRRUMJVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F2N6O5.C34H36N6O4.C29H25N5O2/c1-46-31-15-22(2-4-29(31)42-10-8-41(9-11-42)26-18-47-19-26)24-13-27-28(14-24)39-21-40-34(27)23-3-5-30(25(12-23)16-38)48-32-6-7-43(33(45)17-44)20-35(32,36)37;35-19-25-17-24(3-6-32(25)44-28-8-11-40(12-9-28)33(42)20-41)34-29-18-31(37-30(29)7-10-36-34)23-1-4-26(5-2-23)38-13-15-39(16-14-38)27-21-43-22-27;30-16-24-13-22(4-5-28(24)36-25-6-10-35-11-7-25)29-26-14-23(15-27(26)32-18-33-29)21-3-1-2-20(12-21)17-34-9-8-31-19-34/h2-5,12-13,15,21,26,32,44H,6-11,14,17-20H2,1H3;1-7,10,17-18,27-28,37,41H,8-9,11-16,20-22H2;1-5,8-9,12-14,18-19,25H,6-7,10-11,15,17H2.

What are the key properties of 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile?

2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile has a molecular weight of 1726.96 g/mol, XLogP of 11.81, 21 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3,3-difluoro-1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[6-[3-methoxy-4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]benzonitrile;2-[1-(2-hydroxyacetyl)piperidin-4-yl]oxy-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile;5-[6-[3-(imidazol-1-ylmethyl)phenyl]-7H-cyclopenta[d]pyrimidin-4-yl]-2-(oxan-4-yloxy)benzonitrile is sourced from PubChem (CID 159405724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).