tert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate

C49H68F3N9O4Si — CID 175874011

IUPACtert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate
SMILESCCc1cnn2c(NCc3ccc(OCCCc4cc(-c5cnc([C@H](C)NC(=O)OC(C)(C)C)cc5C)cc(C(F)(F)F)n4)nc3)cc(N3CCCC[C@H]3CCO[Si](C)(C)C(C)(C)C)nc12
InChIInChI=1S/C49H68F3N9O4Si/c1-12-35-30-56-61-42(27-43(59-45(35)61)60-21-14-13-17-38(60)20-23-64-66(10,11)48(7,8)9)54-28-34-18-19-44(55-29-34)63-22-15-16-37-25-36(26-41(58-37)49(50,51)52)39-31-53-40(24-32(39)2)33(3)57-46(62)65-47(4,5)6/h18-19,24-27,29-31,33,38,54H,12-17,20-23,28H2,1-11H3,(H,57,62)/t33-,38-/m0/s1
InChIKeyZNGCYNLWTZMMRZ-BAOFOTJISA-N
MW932.22 g/mol
LogP11.45
Rot. Bonds17

About tert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate

tert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate (PubChem CID 175874011) has the molecular formula C49H68F3N9O4Si and a molecular weight of 932.22 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate
PubChem CID175874011
Molecular FormulaC49H68F3N9O4Si
Molecular Weight932.22 g/mol
Exact Mass931.51
IUPAC Nametert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate
SMILESCCc1cnn2c(NCc3ccc(OCCCc4cc(-c5cnc([C@H](C)NC(=O)OC(C)(C)C)cc5C)cc(C(F)(F)F)n4)nc3)cc(N3CCCC[C@H]3CCO[Si](C)(C)C(C)(C)C)nc12
InChIInChI=1S/C49H68F3N9O4Si/c1-12-35-30-56-61-42(27-43(59-45(35)61)60-21-14-13-17-38(60)20-23-64-66(10,11)48(7,8)9)54-28-34-18-19-44(55-29-34)63-22-15-16-37-25-36(26-41(58-37)49(50,51)52)39-31-53-40(24-32(39)2)33(3)57-46(62)65-47(4,5)6/h18-19,24-27,29-31,33,38,54H,12-17,20-23,28H2,1-11H3,(H,57,62)/t33-,38-/m0/s1
InChIKeyZNGCYNLWTZMMRZ-BAOFOTJISA-N
XLogP11.45
TPSA140.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500932.22
LogP ≤ 511.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze tert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate (CID 175874011) is tert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate is CCc1cnn2c(NCc3ccc(OCCCc4cc(-c5cnc([C@H](C)NC(=O)OC(C)(C)C)cc5C)cc(C(F)(F)F)n4)nc3)cc(N3CCCC[C@H]3CCO[Si](C)(C)C(C)(C)C)nc12.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate?
The InChIKey is ZNGCYNLWTZMMRZ-BAOFOTJISA-N. The full InChI is InChI=1S/C49H68F3N9O4Si/c1-12-35-30-56-61-42(27-43(59-45(35)61)60-21-14-13-17-38(60)20-23-64-66(10,11)48(7,8)9)54-28-34-18-19-44(55-29-34)63-22-15-16-37-25-36(26-41(58-37)49(50,51)52)39-31-53-40(24-32(39)2)33(3)57-46(62)65-47(4,5)6/h18-19,24-27,29-31,33,38,54H,12-17,20-23,28H2,1-11H3,(H,57,62)/t33-,38-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate?
tert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate has a molecular weight of 932.22 g/mol, XLogP of 11.45, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[2-[3-[[5-[[[5-[(2S)-2-[2-[tert-butyl(dimethyl)silyl]oxyethyl]piperidin-1-yl]-3-ethylpyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]-2-pyridinyl]oxy]propyl]-6-(trifluoromethyl)-4-pyridinyl]-4-methyl-2-pyridinyl]ethyl]carbamate is sourced from PubChem (CID 175874011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).