tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate

C46H51F3N6O7SSi — CID 86676744

IUPACtert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Nc3cc(Oc4cccc5c(C(=O)Nc6cccc(C(F)(F)F)c6)cccc45)c4ccn(COCC[Si](C)(C)C)c4n3)cc2)CC1
InChIInChI=1S/C46H51F3N6O7SSi/c1-45(2,3)62-44(57)53-22-24-55(25-23-53)63(58,59)34-18-16-32(17-19-34)50-41-29-40(38-20-21-54(42(38)52-41)30-60-26-27-64(4,5)6)61-39-15-9-12-35-36(39)13-8-14-37(35)43(56)51-33-11-7-10-31(28-33)46(47,48)49/h7-21,28-29H,22-27,30H2,1-6H3,(H,50,52)(H,51,56)
InChIKeyCCFJJLUSGXWBRS-UHFFFAOYSA-N
MW917.10 g/mol
LogP10.55
Rot. Bonds13

About tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 86676744) has the molecular formula C46H51F3N6O7SSi and a molecular weight of 917.10 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID86676744
Molecular FormulaC46H51F3N6O7SSi
Molecular Weight917.10 g/mol
Exact Mass916.33
IUPAC Nametert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Nc3cc(Oc4cccc5c(C(=O)Nc6cccc(C(F)(F)F)c6)cccc45)c4ccn(COCC[Si](C)(C)C)c4n3)cc2)CC1
InChIInChI=1S/C46H51F3N6O7SSi/c1-45(2,3)62-44(57)53-22-24-55(25-23-53)63(58,59)34-18-16-32(17-19-34)50-41-29-40(38-20-21-54(42(38)52-41)30-60-26-27-64(4,5)6)61-39-15-9-12-35-36(39)13-8-14-37(35)43(56)51-33-11-7-10-31(28-33)46(47,48)49/h7-21,28-29H,22-27,30H2,1-6H3,(H,50,52)(H,51,56)
InChIKeyCCFJJLUSGXWBRS-UHFFFAOYSA-N
XLogP10.55
TPSA144.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500917.10
LogP ≤ 510.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate (CID 86676744) is tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(S(=O)(=O)c2ccc(Nc3cc(Oc4cccc5c(C(=O)Nc6cccc(C(F)(F)F)c6)cccc45)c4ccn(COCC[Si](C)(C)C)c4n3)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is CCFJJLUSGXWBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51F3N6O7SSi/c1-45(2,3)62-44(57)53-22-24-55(25-23-53)63(58,59)34-18-16-32(17-19-34)50-41-29-40(38-20-21-54(42(38)52-41)30-60-26-27-64(4,5)6)61-39-15-9-12-35-36(39)13-8-14-37(35)43(56)51-33-11-7-10-31(28-33)46(47,48)49/h7-21,28-29H,22-27,30H2,1-6H3,(H,50,52)(H,51,56).
What are the key properties of tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 917.10 g/mol, XLogP of 10.55, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-6-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 86676744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).