benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate

C52H53BrN12O6 — CID 159017053

IUPACbenzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C4CCCN4C(=O)OCc4ccccc4)nc3)cnn2c1N.O=C(OCc1ccccc1)N1CCCC1c1ccc(Br)cn1
InChIInChI=1S/C35H36N10O4.C17H17BrN2O2/c1-20(46)29-30(23-14-24-10-11-25(15-23)44(24)34(47)32-38-19-39-42-32)41-33-26(17-40-45(33)31(29)36)22-9-12-27(37-16-22)28-8-5-13-43(28)35(48)49-18-21-6-3-2-4-7-21;18-14-8-9-15(19-11-14)16-7-4-10-20(16)17(21)22-12-13-5-2-1-3-6-13/h2-4,6-7,9,12,16-17,19,23-25,28H,5,8,10-11,13-15,18,36H2,1H3,(H,38,39,42);1-3,5-6,8-9,11,16H,4,7,10,12H2/t23?,24-,25+,28?;
InChIKeyJTFJYLNNHJORIB-UOOPFUHASA-N
MW1021.98 g/mol
LogP9.04
Rot. Bonds10

About benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate

benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate (PubChem CID 159017053) has the molecular formula C52H53BrN12O6 and a molecular weight of 1021.98 g/mol. Its IUPAC name is benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
PubChem CID159017053
Molecular FormulaC52H53BrN12O6
Molecular Weight1021.98 g/mol
Exact Mass1020.34
IUPAC Namebenzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C4CCCN4C(=O)OCc4ccccc4)nc3)cnn2c1N.O=C(OCc1ccccc1)N1CCCC1c1ccc(Br)cn1
InChIInChI=1S/C35H36N10O4.C17H17BrN2O2/c1-20(46)29-30(23-14-24-10-11-25(15-23)44(24)34(47)32-38-19-39-42-32)41-33-26(17-40-45(33)31(29)36)22-9-12-27(37-16-22)28-8-5-13-43(28)35(48)49-18-21-6-3-2-4-7-21;18-14-8-9-15(19-11-14)16-7-4-10-20(16)17(21)22-12-13-5-2-1-3-6-13/h2-4,6-7,9,12,16-17,19,23-25,28H,5,8,10-11,13-15,18,36H2,1H3,(H,38,39,42);1-3,5-6,8-9,11,16H,4,7,10,12H2/t23?,24-,25+,28?;
InChIKeyJTFJYLNNHJORIB-UOOPFUHASA-N
XLogP9.04
TPSA220.02 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001021.98
LogP ≤ 59.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-[6-(2-hydroxypropan-2-yl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;2,2,2-trifluoroacetaldehyde;hydrochloride
CID 161167370
1-[7-amino-5-[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]-3-[6-(2,2,2-trifluoro-1-hydroxyethyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 161870963
(4R)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 67294588
4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 67294597
benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate
CID 67294705
(4S)-4-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 67294784
1-[7-amino-3-[6-(2-methoxyethoxymethyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67294814
methyl 5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]pyridine-2-carboxylate
CID 67294878
1-[7-amino-3-[6-(1-hydroxy-3-methylbutyl)-3-pyridinyl]-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 67295050
benzyl 2-[5-[6-acetyl-7-amino-5-[2-[(2R,5R)-5-methyl-1-(1H-1,2,4-triazole-5-carbonyl)pyrrolidin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate
CID 68273178
benzyl 2-[5-[6-acetyl-7-amino-5-[(3R)-3-[[(2S)-butan-2-yl]-(1H-1,2,4-triazole-5-carbonyl)amino]butyl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate
CID 68273670
4-[5-[6-acetyl-7-amino-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]-1,3-oxazolidin-2-one
CID 77261136

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate (CID 159017053) is benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C4CCCN4C(=O)OCc4ccccc4)nc3)cnn2c1N.O=C(OCc1ccccc1)N1CCCC1c1ccc(Br)cn1.
What is the InChIKey of benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate?
The InChIKey is JTFJYLNNHJORIB-UOOPFUHASA-N. The full InChI is InChI=1S/C35H36N10O4.C17H17BrN2O2/c1-20(46)29-30(23-14-24-10-11-25(15-23)44(24)34(47)32-38-19-39-42-32)41-33-26(17-40-45(33)31(29)36)22-9-12-27(37-16-22)28-8-5-13-43(28)35(48)49-18-21-6-3-2-4-7-21;18-14-8-9-15(19-11-14)16-7-4-10-20(16)17(21)22-12-13-5-2-1-3-6-13/h2-4,6-7,9,12,16-17,19,23-25,28H,5,8,10-11,13-15,18,36H2,1H3,(H,38,39,42);1-3,5-6,8-9,11,16H,4,7,10,12H2/t23?,24-,25+,28?;.
What are the key properties of benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate?
benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate has a molecular weight of 1021.98 g/mol, XLogP of 9.04, 10 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[5-[6-acetyl-7-amino-5-[(1R,5S)-8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-2-pyridinyl]pyrrolidine-1-carboxylate;benzyl 2-(5-bromo-2-pyridinyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 159017053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).