5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile

C86H84N12O8 — CID 160759834

About 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile

5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile (PubChem CID 160759834) has the molecular formula C86H84N12O8 and a molecular weight of 1413.69 g/mol. Its IUPAC name is 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile
• PubChem CID: 160759834
• Molecular Formula: C86H84N12O8
• Molecular Weight: 1413.69 g/mol
• Exact Mass: 1412.65
• IUPAC Name: 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile
• SMILES: Cn1cc(C2=Cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3C2)cn1.N#Cc1cc(-c2ccnc3c2C=C(c2ccc(N4CCN(C5COC5)CC4)cc2)C3)ccc1OC1CCOCC1.N#Cc1nc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1
• InChI: InChI=1S/C33H34N4O3.C29H28N4O3.C24H22N4O2/c34-20-26-17-24(3-6-33(26)40-29-8-15-38-16-9-29)30-7-10-35-32-19-25(18-31(30)32)23-1-4-27(5-2-23)36-11-13-37(14-12-36)28-21-39-22-28;30-19-28-29(36-22-10-14-34-15-11-22)9-8-26(32-28)23-2-1-3-25-24(23)18-27(31-25)20-4-6-21(7-5-20)33-12-16-35-17-13-33;1-28-15-19(14-27-28)17-11-22-21(4-7-26-23(22)12-17)16-2-3-24(18(10-16)13-25)30-20-5-8-29-9-6-20/h1-7,10,17-18,28-29H,8-9,11-16,19,21-22H2;1-9,18,22,31H,10-17H2;2-4,7,10-11,14-15,20H,5-6,8-9,12H2,1H3
• InChIKey: RXXKWUOOTOESPN-UHFFFAOYSA-N
• XLogP: 13.97
• TPSA: 227.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1413.69
LogP ≤ 5	13.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	19

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 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile?

The IUPAC name of 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile (CID 160759834) is 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile?

The canonical SMILES for 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile is Cn1cc(C2=Cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3C2)cn1.N#Cc1cc(-c2ccnc3c2C=C(c2ccc(N4CCN(C5COC5)CC4)cc2)C3)ccc1OC1CCOCC1.N#Cc1nc(-c2cccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1OC1CCOCC1.

What is the InChIKey of 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile?

The InChIKey is RXXKWUOOTOESPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3.C29H28N4O3.C24H22N4O2/c34-20-26-17-24(3-6-33(26)40-29-8-15-38-16-9-29)30-7-10-35-32-19-25(18-31(30)32)23-1-4-27(5-2-23)36-11-13-37(14-12-36)28-21-39-22-28;30-19-28-29(36-22-10-14-34-15-11-22)9-8-26(32-28)23-2-1-3-25-24(23)18-27(31-25)20-4-6-21(7-5-20)33-12-16-35-17-13-33;1-28-15-19(14-27-28)17-11-22-21(4-7-26-23(22)12-17)16-2-3-24(18(10-16)13-25)30-20-5-8-29-9-6-20/h1-7,10,17-18,28-29H,8-9,11-16,19,21-22H2;1-9,18,22,31H,10-17H2;2-4,7,10-11,14-15,20H,5-6,8-9,12H2,1H3.

What are the key properties of 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile?

5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile has a molecular weight of 1413.69 g/mol, XLogP of 13.97, 15 rotatable bonds, 1 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;6-[2-(4-morpholin-4-ylphenyl)-1H-indol-4-yl]-3-(oxan-4-yloxy)pyridine-2-carbonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 160759834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).