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

C83H78N10O7 — CID 162030546

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

5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile (PubChem CID 162030546) has the molecular formula C83H78N10O7 and a molecular weight of 1327.60 g/mol. Its IUPAC name is 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile
• PubChem CID: 162030546
• Molecular Formula: C83H78N10O7
• Molecular Weight: 1327.60 g/mol
• Exact Mass: 1326.61
• IUPAC Name: 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile
• SMILES: Cn1cc(C2=Cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3C2)cn1.N#Cc1cc(-c2cccc3[nH]c(-c4ccccc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2C=C(c2ccc(N4CCN(C5COC5)CC4)cc2)C3)ccc1OC1CCOCC1
• InChI: InChI=1S/C33H34N4O3.C26H22N2O2.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;27-17-20-15-19(9-10-26(20)30-21-11-13-29-14-12-21)22-7-4-8-24-23(22)16-25(28-24)18-5-2-1-3-6-18;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;1-10,15-16,21,28H,11-14H2;2-4,7,10-11,14-15,20H,5-6,8-9,12H2,1H3
• InChIKey: YVYRVARAJPPOPR-UHFFFAOYSA-N
• XLogP: 14.74
• TPSA: 201.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1327.60
LogP ≤ 5	14.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', '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;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile?

The IUPAC name of 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile (CID 162030546) is 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-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;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile?

The canonical SMILES for 5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile is Cn1cc(C2=Cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)ccnc3C2)cn1.N#Cc1cc(-c2cccc3[nH]c(-c4ccccc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2ccnc3c2C=C(c2ccc(N4CCN(C5COC5)CC4)cc2)C3)ccc1OC1CCOCC1.

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

The InChIKey is YVYRVARAJPPOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N4O3.C26H22N2O2.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;27-17-20-15-19(9-10-26(20)30-21-11-13-29-14-12-21)22-7-4-8-24-23(22)16-25(28-24)18-5-2-1-3-6-18;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;1-10,15-16,21,28H,11-14H2;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;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile?

5-[6-(1-methylpyrazol-4-yl)-7H-cyclopenta[b]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile has a molecular weight of 1327.60 g/mol, XLogP of 14.74, 14 rotatable bonds, 1 hydrogen bond donors, and 16 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;2-(oxan-4-yloxy)-5-[6-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-7H-cyclopenta[b]pyridin-4-yl]benzonitrile;2-(oxan-4-yloxy)-5-(2-phenyl-1H-indol-4-yl)benzonitrile is sourced from PubChem (CID 162030546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).