tert-butyl 2-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methyl]pyrazol-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate

C64H63FN8O2 — CID 126675869

IUPACtert-butyl 2-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methyl]pyrazol-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccc(F)cc2)CC1Cn1cc(Cc2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc(N(N)C(c3ccccc3)(c3ccccc3)c3ccccc3)c2N)cn1
InChIInChI=1S/C64H63FN8O2/c1-62(2,3)75-61(74)72-44-47(38-46-34-36-56(65)37-35-46)40-57(72)45-71-43-48(42-68-71)39-49-41-58(70-63(50-22-10-4-11-23-50,51-24-12-5-13-25-51)52-26-14-6-15-27-52)69-60(59(49)66)73(67)64(53-28-16-7-17-29-53,54-30-18-8-19-31-54)55-32-20-9-21-33-55/h4-37,41-43,47,57H,38-40,44-45,66-67H2,1-3H3,(H,69,70)
InChIKeyLZOBBSSNIAUKBW-UHFFFAOYSA-N
MW995.26 g/mol
LogP12.53
Rot. Bonds16

About tert-butyl 2-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methyl]pyrazol-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methyl]pyrazol-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate (PubChem CID 126675869) has the molecular formula C64H63FN8O2 and a molecular weight of 995.26 g/mol. Its IUPAC name is tert-butyl 2-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methyl]pyrazol-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methyl]pyrazol-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
PubChem CID126675869
Molecular FormulaC64H63FN8O2
Molecular Weight995.26 g/mol
Exact Mass994.51
IUPAC Nametert-butyl 2-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methyl]pyrazol-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Cc2ccc(F)cc2)CC1Cn1cc(Cc2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc(N(N)C(c3ccccc3)(c3ccccc3)c3ccccc3)c2N)cn1
InChIInChI=1S/C64H63FN8O2/c1-62(2,3)75-61(74)72-44-47(38-46-34-36-56(65)37-35-46)40-57(72)45-71-43-48(42-68-71)39-49-41-58(70-63(50-22-10-4-11-23-50,51-24-12-5-13-25-51)52-26-14-6-15-27-52)69-60(59(49)66)73(67)64(53-28-16-7-17-29-53,54-30-18-8-19-31-54)55-32-20-9-21-33-55/h4-37,41-43,47,57H,38-40,44-45,66-67H2,1-3H3,(H,69,70)
InChIKeyLZOBBSSNIAUKBW-UHFFFAOYSA-N
XLogP12.53
TPSA127.56 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500995.26
LogP ≤ 512.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methyl]pyrazol-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methyl]pyrazol-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate (CID 126675869) is tert-butyl 2-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methyl]pyrazol-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methyl]pyrazol-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methyl]pyrazol-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Cc2ccc(F)cc2)CC1Cn1cc(Cc2cc(NC(c3ccccc3)(c3ccccc3)c3ccccc3)nc(N(N)C(c3ccccc3)(c3ccccc3)c3ccccc3)c2N)cn1.
What is the InChIKey of tert-butyl 2-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methyl]pyrazol-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is LZOBBSSNIAUKBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H63FN8O2/c1-62(2,3)75-61(74)72-44-47(38-46-34-36-56(65)37-35-46)40-57(72)45-71-43-48(42-68-71)39-49-41-58(70-63(50-22-10-4-11-23-50,51-24-12-5-13-25-51)52-26-14-6-15-27-52)69-60(59(49)66)73(67)64(53-28-16-7-17-29-53,54-30-18-8-19-31-54)55-32-20-9-21-33-55/h4-37,41-43,47,57H,38-40,44-45,66-67H2,1-3H3,(H,69,70).
What are the key properties of tert-butyl 2-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methyl]pyrazol-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methyl]pyrazol-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 995.26 g/mol, XLogP of 12.53, 16 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[4-[[3-amino-2-[amino(trityl)amino]-6-(tritylamino)-4-pyridinyl]methyl]pyrazol-1-yl]methyl]-4-[(4-fluorophenyl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 126675869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).