ethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C49H44FN7O3 — CID 155630855

IUPACethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccc(-c3cccn3C)o2)nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1
InChIInChI=1S/C49H44FN7O3/c1-3-59-48(58)43-31-21-23-32(24-22-31)44(43)53-42-29-38(40-25-26-41(60-40)39-20-13-27-56(39)2)52-46(54-42)45-37-28-36(50)30-51-47(37)57(55-45)49(33-14-7-4-8-15-33,34-16-9-5-10-17-34)35-18-11-6-12-19-35/h4-20,25-32,43-44H,3,21-24H2,1-2H3,(H,52,53,54)/t31?,32?,43-,44-/m0/s1
InChIKeyQJSZZZXJZRLGFV-ZLWPNBMLSA-N
MW797.94 g/mol
LogP9.91
Rot. Bonds11

About ethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

ethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 155630855) has the molecular formula C49H44FN7O3 and a molecular weight of 797.94 g/mol. Its IUPAC name is ethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID155630855
Molecular FormulaC49H44FN7O3
Molecular Weight797.94 g/mol
Exact Mass797.35
IUPAC Nameethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccc(-c3cccn3C)o2)nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1
InChIInChI=1S/C49H44FN7O3/c1-3-59-48(58)43-31-21-23-32(24-22-31)44(43)53-42-29-38(40-25-26-41(60-40)39-20-13-27-56(39)2)52-46(54-42)45-37-28-36(50)30-51-47(37)57(55-45)49(33-14-7-4-8-15-33,34-16-9-5-10-17-34)35-18-11-6-12-19-35/h4-20,25-32,43-44H,3,21-24H2,1-2H3,(H,52,53,54)/t31?,32?,43-,44-/m0/s1
InChIKeyQJSZZZXJZRLGFV-ZLWPNBMLSA-N
XLogP9.91
TPSA112.89 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.94
LogP ≤ 59.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Related Compounds

N-[1-(1-adamantyl)-1H-pyrazol-4-yl]-5-(2-furyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 2976134
US10987354, Example 6
CID 135136901
US10987354, Example 3
CID 135136904
US11472811, Example 142B
CID 155757773
5-(furan-2-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-4-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 645008
5-(furan-2-yl)-N-[1-[(2-methylphenyl)methyl]pyrazol-3-yl]-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 652821
5-Furan-2-yl-7-trifluoromethyl-pyrazolo[1,5-a]pyrimidine-2-carboxylic acid [1-(4-methyl-benzyl)-1H-pyrazol-3-yl]-amide
CID 1165076
(1S)-2-[3-(1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-(4-fluorophenyl)ethanamine
CID 71294997
(1S)-2-[3-(4-fluoro-1-benzofuran-2-yl)imidazo[1,2-b]pyridazin-6-yl]oxy-1-phenylethanamine
CID 71295206
US11472811, Example 116
CID 149747561
US11472811, Example 117B
CID 150107800
US11472811, Example 117
CID 150107801

Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of ethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 155630855) is ethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for ethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for ethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is CCOC(=O)[C@H]1C2CCC(CC2)[C@@H]1Nc1cc(-c2ccc(-c3cccn3C)o2)nc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.
What is the InChIKey of ethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is QJSZZZXJZRLGFV-ZLWPNBMLSA-N. The full InChI is InChI=1S/C49H44FN7O3/c1-3-59-48(58)43-31-21-23-32(24-22-31)44(43)53-42-29-38(40-25-26-41(60-40)39-20-13-27-56(39)2)52-46(54-42)45-37-28-36(50)30-51-47(37)57(55-45)49(33-14-7-4-8-15-33,34-16-9-5-10-17-34)35-18-11-6-12-19-35/h4-20,25-32,43-44H,3,21-24H2,1-2H3,(H,52,53,54)/t31?,32?,43-,44-/m0/s1.
What are the key properties of ethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
ethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 797.94 g/mol, XLogP of 9.91, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3S)-3-[[2-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-6-[5-(1-methylpyrrol-2-yl)furan-2-yl]pyrimidin-4-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 155630855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).