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;5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide;methane;5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C113H113ClF9N15O14S2Si2 — CID 160723076

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;5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide;methane;5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

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;5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide;methane;5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 160723076) has the molecular formula C113H113ClF9N15O14S2Si2 and a molecular weight of 2231.98 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;5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide;methane;5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

• Compound Name: 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;5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide;methane;5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
• PubChem CID: 160723076
• Molecular Formula: C113H113ClF9N15O14S2Si2
• Molecular Weight: 2231.98 g/mol
• Exact Mass: 2229.71
• IUPAC Name: 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;5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide;methane;5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
• SMILES: C.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.C[Si](C)(C)CCOCn1ccc2c(Oc3cccc4c(C(=O)Nc5cccc(C(F)(F)F)c5)cccc34)cc(Cl)nc21.O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c(Oc3cc(Nc4ccc(S(=O)(=O)N5CCNCC5)cc4)nc4[nH]ccc34)cccc12
• InChI: InChI=1S/C46H51F3N6O7SSi.C35H29F3N6O4S.C31H29ClF3N3O3Si.CH4/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;36-35(37,38)22-4-1-5-24(20-22)42-34(45)28-8-2-7-27-26(28)6-3-9-30(27)48-31-21-32(43-33-29(31)14-15-40-33)41-23-10-12-25(13-11-23)49(46,47)44-18-16-39-17-19-44;1-42(2,3)16-15-40-19-38-14-13-25-27(18-28(32)37-29(25)38)41-26-12-6-9-22-23(26)10-5-11-24(22)30(39)36-21-8-4-7-20(17-21)31(33,34)35;/h7-21,28-29H,22-27,30H2,1-6H3,(H,50,52)(H,51,56);1-15,20-21,39H,16-19H2,(H,42,45)(H2,40,41,43);4-14,17-18H,15-16,19H2,1-3H3,(H,36,39);1H4
• InChIKey: RTIVYWCOOWEJPS-UHFFFAOYSA-N
• XLogP: 27.52
• TPSA: 338.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 22
• Rotatable Bonds: 30
• Heavy Atoms: 156
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2231.98
LogP ≤ 5	27.52
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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;5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide;methane;5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

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;5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide;methane;5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 160723076) 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;5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide;methane;5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

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;5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide;methane;5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

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;5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide;methane;5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is C.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.C[Si](C)(C)CCOCn1ccc2c(Oc3cccc4c(C(=O)Nc5cccc(C(F)(F)F)c5)cccc34)cc(Cl)nc21.O=C(Nc1cccc(C(F)(F)F)c1)c1cccc2c(Oc3cc(Nc4ccc(S(=O)(=O)N5CCNCC5)cc4)nc4[nH]ccc34)cccc12.

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;5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide;methane;5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

The InChIKey is RTIVYWCOOWEJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H51F3N6O7SSi.C35H29F3N6O4S.C31H29ClF3N3O3Si.CH4/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;36-35(37,38)22-4-1-5-24(20-22)42-34(45)28-8-2-7-27-26(28)6-3-9-30(27)48-31-21-32(43-33-29(31)14-15-40-33)41-23-10-12-25(13-11-23)49(46,47)44-18-16-39-17-19-44;1-42(2,3)16-15-40-19-38-14-13-25-27(18-28(32)37-29(25)38)41-26-12-6-9-22-23(26)10-5-11-24(22)30(39)36-21-8-4-7-20(17-21)31(33,34)35;/h7-21,28-29H,22-27,30H2,1-6H3,(H,50,52)(H,51,56);1-15,20-21,39H,16-19H2,(H,42,45)(H2,40,41,43);4-14,17-18H,15-16,19H2,1-3H3,(H,36,39);1H4.

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;5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide;methane;5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?

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;5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide;methane;5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 2231.98 g/mol, XLogP of 27.52, 30 rotatable bonds, 7 hydrogen bond donors, and 22 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;5-[6-chloro-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide;methane;5-[[6-(4-piperazin-1-ylsulfonylanilino)-1H-pyrrolo[2,3-b]pyridin-4-yl]oxy]-N-[3-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 160723076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).