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

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).