tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-7-(2-trimethylsilylethoxymethyl)-7H-cyclopenta[b]pyridin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate

C47H52F3N5O7SSi — CID 155618608

IUPACtert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-7-(2-trimethylsilylethoxymethyl)-7H-cyclopenta[b]pyridin-2-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)c4c(n3)C(COCC[Si](C)(C)C)C=C4)cc2)CC1
InChIInChI=1S/C47H52F3N5O7SSi/c1-46(2,3)62-45(57)54-22-24-55(25-23-54)63(58,59)35-19-17-33(18-20-35)51-42-29-41(39-21-16-31(43(39)53-42)30-60-26-27-64(4,5)6)61-40-15-9-12-36-37(40)13-8-14-38(36)44(56)52-34-11-7-10-32(28-34)47(48,49)50/h7-21,28-29,31H,22-27,30H2,1-6H3,(H,51,53)(H,52,56)
InChIKeyVCHFDSRXEYQDLL-UHFFFAOYSA-N
MW916.11 g/mol
LogP10.75
Rot. Bonds13

About tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-7-(2-trimethylsilylethoxymethyl)-7H-cyclopenta[b]pyridin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate

tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-7-(2-trimethylsilylethoxymethyl)-7H-cyclopenta[b]pyridin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate (PubChem CID 155618608) has the molecular formula C47H52F3N5O7SSi and a molecular weight of 916.11 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-7-(2-trimethylsilylethoxymethyl)-7H-cyclopenta[b]pyridin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-7-(2-trimethylsilylethoxymethyl)-7H-cyclopenta[b]pyridin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate
PubChem CID155618608
Molecular FormulaC47H52F3N5O7SSi
Molecular Weight916.11 g/mol
Exact Mass915.33
IUPAC Nametert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-7-(2-trimethylsilylethoxymethyl)-7H-cyclopenta[b]pyridin-2-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)c4c(n3)C(COCC[Si](C)(C)C)C=C4)cc2)CC1
InChIInChI=1S/C47H52F3N5O7SSi/c1-46(2,3)62-45(57)54-22-24-55(25-23-54)63(58,59)35-19-17-33(18-20-35)51-42-29-41(39-21-16-31(43(39)53-42)30-60-26-27-64(4,5)6)61-40-15-9-12-36-37(40)13-8-14-38(36)44(56)52-34-11-7-10-32(28-34)47(48,49)50/h7-21,28-29,31H,22-27,30H2,1-6H3,(H,51,53)(H,52,56)
InChIKeyVCHFDSRXEYQDLL-UHFFFAOYSA-N
XLogP10.75
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500916.11
LogP ≤ 510.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-7-(2-trimethylsilylethoxymethyl)-7H-cyclopenta[b]pyridin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-7-(2-trimethylsilylethoxymethyl)-7H-cyclopenta[b]pyridin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate (CID 155618608) is tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-7-(2-trimethylsilylethoxymethyl)-7H-cyclopenta[b]pyridin-2-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-7-(2-trimethylsilylethoxymethyl)-7H-cyclopenta[b]pyridin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-7-(2-trimethylsilylethoxymethyl)-7H-cyclopenta[b]pyridin-2-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)c4c(n3)C(COCC[Si](C)(C)C)C=C4)cc2)CC1.
What is the InChIKey of tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-7-(2-trimethylsilylethoxymethyl)-7H-cyclopenta[b]pyridin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
The InChIKey is VCHFDSRXEYQDLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H52F3N5O7SSi/c1-46(2,3)62-45(57)54-22-24-55(25-23-54)63(58,59)35-19-17-33(18-20-35)51-42-29-41(39-21-16-31(43(39)53-42)30-60-26-27-64(4,5)6)61-40-15-9-12-36-37(40)13-8-14-38(36)44(56)52-34-11-7-10-32(28-34)47(48,49)50/h7-21,28-29,31H,22-27,30H2,1-6H3,(H,51,53)(H,52,56).
What are the key properties of tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-7-(2-trimethylsilylethoxymethyl)-7H-cyclopenta[b]pyridin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate?
tert-butyl 4-[4-[[4-[5-[[3-(trifluoromethyl)phenyl]carbamoyl]naphthalen-1-yl]oxy-7-(2-trimethylsilylethoxymethyl)-7H-cyclopenta[b]pyridin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate has a molecular weight of 916.11 g/mol, XLogP of 10.75, 13 rotatable bonds, 2 hydrogen bond donors, and 9 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-7-(2-trimethylsilylethoxymethyl)-7H-cyclopenta[b]pyridin-2-yl]amino]phenyl]sulfonylpiperazine-1-carboxylate is sourced from PubChem (CID 155618608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).