methyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

C26H28FN5O4 — CID 59462433

IUPACmethyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ccnn34)(CC1)CC2
InChIInChI=1S/C26H28FN5O4/c1-36-24(35)26-10-7-25(8-11-26,9-12-26)16-29-23(34)20-14-19(31-21-6-13-30-32(20)21)22(33)28-15-17-2-4-18(27)5-3-17/h2-6,13-14H,7-12,15-16H2,1H3,(H,28,33)(H,29,34)
InChIKeyYXJVLVGFUOTGDR-UHFFFAOYSA-N
MW493.54 g/mol
LogP3.04
Rot. Bonds7

About methyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate

methyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59462433) has the molecular formula C26H28FN5O4 and a molecular weight of 493.54 g/mol. Its IUPAC name is methyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID59462433
Molecular FormulaC26H28FN5O4
Molecular Weight493.54 g/mol
Exact Mass493.21
IUPAC Namemethyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ccnn34)(CC1)CC2
InChIInChI=1S/C26H28FN5O4/c1-36-24(35)26-10-7-25(8-11-26,9-12-26)16-29-23(34)20-14-19(31-21-6-13-30-32(20)21)22(33)28-15-17-2-4-18(27)5-3-17/h2-6,13-14H,7-12,15-16H2,1H3,(H,28,33)(H,29,34)
InChIKeyYXJVLVGFUOTGDR-UHFFFAOYSA-N
XLogP3.04
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.54
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of methyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate (CID 59462433) is methyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for methyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for methyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(CNC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ccnn34)(CC1)CC2.
What is the InChIKey of methyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is YXJVLVGFUOTGDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN5O4/c1-36-24(35)26-10-7-25(8-11-26,9-12-26)16-29-23(34)20-14-19(31-21-6-13-30-32(20)21)22(33)28-15-17-2-4-18(27)5-3-17/h2-6,13-14H,7-12,15-16H2,1H3,(H,28,33)(H,29,34).
What are the key properties of methyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 493.54 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]methyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59462433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).