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

C35H36N10O4 — CID 67294705

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
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C4CCCN4C(=O)OCc4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C35H36N10O4/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/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)/t23?,24-,25+,28?
InChIKeyLPBDOIXQLMYDFG-WSHXPRITSA-N
MW660.74 g/mol
LogP4.72
Rot. Bonds7

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-[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 (PubChem CID 67294705) has the molecular formula C35H36N10O4 and a molecular weight of 660.74 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.

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
PubChem CID67294705
Molecular FormulaC35H36N10O4
Molecular Weight660.74 g/mol
Exact Mass660.29
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
SMILESCC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C4CCCN4C(=O)OCc4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C35H36N10O4/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/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)/t23?,24-,25+,28?
InChIKeyLPBDOIXQLMYDFG-WSHXPRITSA-N
XLogP4.72
TPSA177.59 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.74
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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?
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 (CID 67294705) 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.
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?
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 is CC(=O)c1c(C2C[C@H]3CC[C@@H](C2)N3C(=O)c2ncn[nH]2)nc2c(-c3ccc(C4CCCN4C(=O)OCc4ccccc4)nc3)cnn2c1N.
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?
The InChIKey is LPBDOIXQLMYDFG-WSHXPRITSA-N. The full InChI is InChI=1S/C35H36N10O4/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/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)/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-[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 has a molecular weight of 660.74 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 11 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 is sourced from PubChem (CID 67294705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).