methyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

C38H34FN7O2 — CID 57388346

IUPACmethyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cnnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1
InChIInChI=1S/C38H34FN7O2/c1-48-37(47)32-24-17-19-25(20-18-24)33(32)42-31-23-41-44-35(43-31)34-30-21-29(39)22-40-36(30)46(45-34)38(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-16,21-25,32-33H,17-20H2,1H3,(H,42,43,44)/t24?,25?,32-,33-/m1/s1
InChIKeyZEWYGUMJEHFARV-PZTVPIRHSA-N
MW639.74 g/mol
LogP6.65
Rot. Bonds8

About methyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate

methyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (PubChem CID 57388346) has the molecular formula C38H34FN7O2 and a molecular weight of 639.74 g/mol. Its IUPAC name is methyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
PubChem CID57388346
Molecular FormulaC38H34FN7O2
Molecular Weight639.74 g/mol
Exact Mass639.28
IUPAC Namemethyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate
SMILESCOC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cnnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1
InChIInChI=1S/C38H34FN7O2/c1-48-37(47)32-24-17-19-25(20-18-24)33(32)42-31-23-41-44-35(43-31)34-30-21-29(39)22-40-36(30)46(45-34)38(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-16,21-25,32-33H,17-20H2,1H3,(H,42,43,44)/t24?,25?,32-,33-/m1/s1
InChIKeyZEWYGUMJEHFARV-PZTVPIRHSA-N
XLogP6.65
TPSA107.71 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.74
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The IUPAC name of methyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate (CID 57388346) is methyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate.
What is the SMILES notation for methyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The canonical SMILES for methyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is COC(=O)[C@@H]1C2CCC(CC2)[C@H]1Nc1cnnc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)c3ncc(F)cc23)n1.
What is the InChIKey of methyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
The InChIKey is ZEWYGUMJEHFARV-PZTVPIRHSA-N. The full InChI is InChI=1S/C38H34FN7O2/c1-48-37(47)32-24-17-19-25(20-18-24)33(32)42-31-23-41-44-35(43-31)34-30-21-29(39)22-40-36(30)46(45-34)38(26-11-5-2-6-12-26,27-13-7-3-8-14-27)28-15-9-4-10-16-28/h2-16,21-25,32-33H,17-20H2,1H3,(H,42,43,44)/t24?,25?,32-,33-/m1/s1.
What are the key properties of methyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate?
methyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate has a molecular weight of 639.74 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R,3R)-3-[[3-(5-fluoro-1-tritylpyrazolo[5,4-b]pyridin-3-yl)-1,2,4-triazin-5-yl]amino]bicyclo[2.2.2]octane-2-carboxylate is sourced from PubChem (CID 57388346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).