5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

C83H81N15O7 — CID 160649882

About 5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile

5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (PubChem CID 160649882) has the molecular formula C83H81N15O7 and a molecular weight of 1400.66 g/mol. Its IUPAC name is 5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

Molecular Properties

• Compound Name: 5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• PubChem CID: 160649882
• Molecular Formula: C83H81N15O7
• Molecular Weight: 1400.66 g/mol
• Exact Mass: 1399.64
• IUPAC Name: 5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile
• SMILES: Cn1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)nccc3[nH]2)cn1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCNC1
• InChI: InChI=1S/C32H33N5O3.C28H27N5O2.C23H21N5O2/c33-19-24-17-23(3-6-31(24)40-27-8-15-38-16-9-27)32-28-18-30(35-29(28)7-10-34-32)22-1-4-25(5-2-22)36-11-13-37(14-12-36)26-20-39-21-26;29-17-21-15-20(3-6-27(21)35-23-7-9-30-18-23)28-24-16-26(32-25(24)8-10-31-28)19-1-4-22(5-2-19)33-11-13-34-14-12-33;1-28-14-17(13-26-28)21-11-19-20(27-21)4-7-25-23(19)15-2-3-22(16(10-15)12-24)30-18-5-8-29-9-6-18/h1-7,10,17-18,26-27,35H,8-9,11-16,20-21H2;1-6,8,10,15-16,23,30,32H,7,9,11-14,18H2;2-4,7,10-11,13-14,18,27H,5-6,8-9H2,1H3/t;23-;/m.1./s1
• InChIKey: RKGXSNSSCBYWSQ-JCBDGKQDSA-N
• XLogP: 13.25
• TPSA: 261.59 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.66
LogP ≤ 5	13.25
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The IUPAC name of 5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile (CID 160649882) is 5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile.

What is the SMILES notation for 5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The canonical SMILES for 5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is Cn1cc(-c2cc3c(-c4ccc(OC5CCOCC5)c(C#N)c4)nccc3[nH]2)cn1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCN(C6COC6)CC5)cc4)cc23)ccc1OC1CCOCC1.N#Cc1cc(-c2nccc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ccc1O[C@@H]1CCNC1.

What is the InChIKey of 5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

The InChIKey is RKGXSNSSCBYWSQ-JCBDGKQDSA-N. The full InChI is InChI=1S/C32H33N5O3.C28H27N5O2.C23H21N5O2/c33-19-24-17-23(3-6-31(24)40-27-8-15-38-16-9-27)32-28-18-30(35-29(28)7-10-34-32)22-1-4-25(5-2-22)36-11-13-37(14-12-36)26-20-39-21-26;29-17-21-15-20(3-6-27(21)35-23-7-9-30-18-23)28-24-16-26(32-25(24)8-10-31-28)19-1-4-22(5-2-19)33-11-13-34-14-12-33;1-28-14-17(13-26-28)21-11-19-20(27-21)4-7-25-23(19)15-2-3-22(16(10-15)12-24)30-18-5-8-29-9-6-18/h1-7,10,17-18,26-27,35H,8-9,11-16,20-21H2;1-6,8,10,15-16,23,30,32H,7,9,11-14,18H2;2-4,7,10-11,13-14,18,27H,5-6,8-9H2,1H3/t;23-;/m.1./s1.

What are the key properties of 5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile?

5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile has a molecular weight of 1400.66 g/mol, XLogP of 13.25, 15 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-(oxan-4-yloxy)benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[3,2-c]pyridin-4-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile;2-(oxan-4-yloxy)-5-[2-[4-[4-(oxetan-3-yl)piperazin-1-yl]phenyl]-1H-pyrrolo[3,2-c]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 160649882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).