4-[4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline

C86H69F3N14O6S2 — CID 162231319

About 4-[4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline

4-[4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (PubChem CID 162231319) has the molecular formula C86H69F3N14O6S2 and a molecular weight of 1515.72 g/mol. Its IUPAC name is 4-[4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.

Molecular Properties

• Compound Name: 4-[4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
• PubChem CID: 162231319
• Molecular Formula: C86H69F3N14O6S2
• Molecular Weight: 1515.72 g/mol
• Exact Mass: 1514.49
• IUPAC Name: 4-[4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline
• SMILES: CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)c3c2)cc1.O=S(=O)(c1ccccc1)n1cc(-c2c[nH]c3ncc(-c4ccc(N5CCOCC5)cc4)cc23)cn1.O=S(=O)(c1ccccc1)n1cc(-c2c[nH]c3ncc(-c4ccc(OC(F)(F)F)cc4)cc23)cn1
• InChI: InChI=1S/C37H31N5.C26H23N5O3S.C23H15F3N4O3S/c1-41(2)33-20-18-27(19-21-33)28-22-34-35(25-39-36(34)38-23-28)29-24-40-42(26-29)37(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32;32-35(33,23-4-2-1-3-5-23)31-18-21(16-29-31)25-17-28-26-24(25)14-20(15-27-26)19-6-8-22(9-7-19)30-10-12-34-13-11-30;24-23(25,26)33-18-8-6-15(7-9-18)16-10-20-21(13-28-22(20)27-11-16)17-12-29-30(14-17)34(31,32)19-4-2-1-3-5-19/h3-26H,1-2H3,(H,38,39);1-9,14-18H,10-13H2,(H,27,28);1-14H,(H,27,28)
• InChIKey: ZVLVDGHDDKXQKT-UHFFFAOYSA-N
• XLogP: 17.40
• TPSA: 232.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 17
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1515.72
LogP ≤ 5	17.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?

The IUPAC name of 4-[4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline (CID 162231319) is 4-[4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline.

What is the SMILES notation for 4-[4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?

The canonical SMILES for 4-[4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is CN(C)c1ccc(-c2cnc3[nH]cc(-c4cnn(C(c5ccccc5)(c5ccccc5)c5ccccc5)c4)c3c2)cc1.O=S(=O)(c1ccccc1)n1cc(-c2c[nH]c3ncc(-c4ccc(N5CCOCC5)cc4)cc23)cn1.O=S(=O)(c1ccccc1)n1cc(-c2c[nH]c3ncc(-c4ccc(OC(F)(F)F)cc4)cc23)cn1.

What is the InChIKey of 4-[4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?

The InChIKey is ZVLVDGHDDKXQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H31N5.C26H23N5O3S.C23H15F3N4O3S/c1-41(2)33-20-18-27(19-21-33)28-22-34-35(25-39-36(34)38-23-28)29-24-40-42(26-29)37(30-12-6-3-7-13-30,31-14-8-4-9-15-31)32-16-10-5-11-17-32;32-35(33,23-4-2-1-3-5-23)31-18-21(16-29-31)25-17-28-26-24(25)14-20(15-27-26)19-6-8-22(9-7-19)30-10-12-34-13-11-30;24-23(25,26)33-18-8-6-15(7-9-18)16-10-20-21(13-28-22(20)27-11-16)17-12-29-30(14-17)34(31,32)19-4-2-1-3-5-19/h3-26H,1-2H3,(H,38,39);1-9,14-18H,10-13H2,(H,27,28);1-14H,(H,27,28).

What are the key properties of 4-[4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline?

4-[4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline has a molecular weight of 1515.72 g/mol, XLogP of 17.40, 17 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[1-(benzenesulfonyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-5-yl]phenyl]morpholine;3-[1-(benzenesulfonyl)pyrazol-4-yl]-5-[4-(trifluoromethoxy)phenyl]-1H-pyrrolo[2,3-b]pyridine;N,N-dimethyl-4-[3-(1-tritylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]aniline is sourced from PubChem (CID 162231319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).