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

C25H26FN5O4 — CID 59461021

IUPACmethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(NC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ccnn34)(CC1)CC2
InChIInChI=1S/C25H26FN5O4/c1-35-23(34)24-7-10-25(11-8-24,12-9-24)30-22(33)19-14-18(29-20-6-13-28-31(19)20)21(32)27-15-16-2-4-17(26)5-3-16/h2-6,13-14H,7-12,15H2,1H3,(H,27,32)(H,30,33)
InChIKeyDEIXIRVAAUMCHB-UHFFFAOYSA-N
MW479.51 g/mol
LogP2.79
Rot. Bonds6

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

methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59461021) has the molecular formula C25H26FN5O4 and a molecular weight of 479.51 g/mol. Its IUPAC name is methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID59461021
Molecular FormulaC25H26FN5O4
Molecular Weight479.51 g/mol
Exact Mass479.20
IUPAC Namemethyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate
SMILESCOC(=O)C12CCC(NC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ccnn34)(CC1)CC2
InChIInChI=1S/C25H26FN5O4/c1-35-23(34)24-7-10-25(11-8-24,12-9-24)30-22(33)19-14-18(29-20-6-13-28-31(19)20)21(32)27-15-16-2-4-17(26)5-3-16/h2-6,13-14H,7-12,15H2,1H3,(H,27,32)(H,30,33)
InChIKeyDEIXIRVAAUMCHB-UHFFFAOYSA-N
XLogP2.79
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.51
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]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]bicyclo[2.2.2]octane-1-carboxylate (CID 59461021) is methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]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]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]bicyclo[2.2.2]octane-1-carboxylate is COC(=O)C12CCC(NC(=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]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is DEIXIRVAAUMCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O4/c1-35-23(34)24-7-10-25(11-8-24,12-9-24)30-22(33)19-14-18(29-20-6-13-28-31(19)20)21(32)27-15-16-2-4-17(26)5-3-16/h2-6,13-14H,7-12,15H2,1H3,(H,27,32)(H,30,33).
What are the key properties of methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate?
methyl 4-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 479.51 g/mol, XLogP of 2.79, 6 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]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59461021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).