Tert-butyl 4-[[5-(4-chlorophenyl)-4-[[4-[4-[[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate
C55H67ClF3N9O7S2 — CID 170584431
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 4-[[5-(4-chlorophenyl)-4-[[4-[4-[[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CN2CCC(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCCN6CCOCC6)c(SC(F)(F)F)c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)=C(c3ccc(Cl)cc3)C2)CC1
InChIInChI=1S/C55H67ClF3N9O7S2/c1-54(2,3)75-53(70)68-21-14-38(15-22-68)35-66-20-16-41(47(37-66)39-5-7-42(56)8-6-39)36-65-23-25-67(26-24-65)43-9-11-46(49(32-43)74-44-31-40-13-18-61-51(40)62-34-44)52(69)63-77(71,72)45-10-12-48(50(33-45)76-55(57,58)59)60-17-4-19-64-27-29-73-30-28-64/h5-13,18,31-34,38,60H,4,14-17,19-30,35-37H2,1-3H3,(H,61,62)(H,63,69)
InChIKeyZLWUJCJORJQLMQ-UHFFFAOYSA-N
MW1122.78 g/mol
LogP9.80
Rot. Bonds17
About Tert-butyl 4-[[5-(4-chlorophenyl)-4-[[4-[4-[[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate
Tert-butyl 4-[[5-(4-chlorophenyl)-4-[[4-[4-[[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 170584431) has the molecular formula C55H67ClF3N9O7S2 and a molecular weight of 1122.78 g/mol. Its IUPAC name is tert-butyl 4-[[5-(4-chlorophenyl)-4-[[4-[4-[[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl 4-[[5-(4-chlorophenyl)-4-[[4-[4-[[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate |
|---|---|
| PubChem CID | 170584431 |
| Molecular Formula | C55H67ClF3N9O7S2 |
| Molecular Weight | 1122.78 g/mol |
| Exact Mass | 1121.42 |
| IUPAC Name | tert-butyl 4-[[5-(4-chlorophenyl)-4-[[4-[4-[[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate |
| SMILES | CC(C)(C)OC(=O)N1CCC(CN2CCC(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCCN6CCOCC6)c(SC(F)(F)F)c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)=C(c3ccc(Cl)cc3)C2)CC1 |
| InChI | InChI=1S/C55H67ClF3N9O7S2/c1-54(2,3)75-53(70)68-21-14-38(15-22-68)35-66-20-16-41(47(37-66)39-5-7-42(56)8-6-39)36-65-23-25-67(26-24-65)43-9-11-46(49(32-43)74-44-31-40-13-18-61-51(40)62-34-44)52(69)63-77(71,72)45-10-12-48(50(33-45)76-55(57,58)59)60-17-4-19-64-27-29-73-30-28-64/h5-13,18,31-34,38,60H,4,14-17,19-30,35-37H2,1-3H3,(H,61,62)(H,63,69) |
| InChIKey | ZLWUJCJORJQLMQ-UHFFFAOYSA-N |
| XLogP | 9.80 |
| TPSA | 164.91 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 14 |
| Rotatable Bonds | 17 |
| Heavy Atoms | 77 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1122.78 |
| LogP ≤ 5 | 9.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 14 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 4-[[5-(4-chlorophenyl)-4-[[4-[4-[[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of Tert-butyl 4-[[5-(4-chlorophenyl)-4-[[4-[4-[[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate (CID 170584431) is tert-butyl 4-[[5-(4-chlorophenyl)-4-[[4-[4-[[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl 4-[[5-(4-chlorophenyl)-4-[[4-[4-[[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for Tert-butyl 4-[[5-(4-chlorophenyl)-4-[[4-[4-[[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CN2CCC(CN3CCN(c4ccc(C(=O)NS(=O)(=O)c5ccc(NCCCN6CCOCC6)c(SC(F)(F)F)c5)c(Oc5cnc6[nH]ccc6c5)c4)CC3)=C(c3ccc(Cl)cc3)C2)CC1.
What is the InChIKey of Tert-butyl 4-[[5-(4-chlorophenyl)-4-[[4-[4-[[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is ZLWUJCJORJQLMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H67ClF3N9O7S2/c1-54(2,3)75-53(70)68-21-14-38(15-22-68)35-66-20-16-41(47(37-66)39-5-7-42(56)8-6-39)36-65-23-25-67(26-24-65)43-9-11-46(49(32-43)74-44-31-40-13-18-61-51(40)62-34-44)52(69)63-77(71,72)45-10-12-48(50(33-45)76-55(57,58)59)60-17-4-19-64-27-29-73-30-28-64/h5-13,18,31-34,38,60H,4,14-17,19-30,35-37H2,1-3H3,(H,61,62)(H,63,69).
What are the key properties of Tert-butyl 4-[[5-(4-chlorophenyl)-4-[[4-[4-[[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate?
Tert-butyl 4-[[5-(4-chlorophenyl)-4-[[4-[4-[[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 1122.78 g/mol, XLogP of 9.80, 17 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 4-[[5-(4-chlorophenyl)-4-[[4-[4-[[4-(3-morpholin-4-ylpropylamino)-3-(trifluoromethylsulfanyl)phenyl]sulfonylcarbamoyl]-3-(1H-pyrrolo[2,3-b]pyridin-5-yloxy)phenyl]piperazin-1-yl]methyl]-3,6-dihydro-2H-pyridin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 170584431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 170584431 — identifiers, structure, computed properties (public domain)
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