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

C28H32FN5O4 — CID 59460752

IUPACethyl 4-[1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCCOC(=O)C12CCC(C(C)NC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ccnn34)(CC1)CC2
InChIInChI=1S/C28H32FN5O4/c1-3-38-26(37)28-12-9-27(10-13-28,11-14-28)18(2)32-25(36)22-16-21(33-23-8-15-31-34(22)23)24(35)30-17-19-4-6-20(29)7-5-19/h4-8,15-16,18H,3,9-14,17H2,1-2H3,(H,30,35)(H,32,36)
InChIKeyGFSOFQNFLDJSRL-UHFFFAOYSA-N
MW521.59 g/mol
LogP3.82
Rot. Bonds8

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

ethyl 4-[1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylate (PubChem CID 59460752) has the molecular formula C28H32FN5O4 and a molecular weight of 521.59 g/mol. Its IUPAC name is ethyl 4-[1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylate
PubChem CID59460752
Molecular FormulaC28H32FN5O4
Molecular Weight521.59 g/mol
Exact Mass521.24
IUPAC Nameethyl 4-[1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylate
SMILESCCOC(=O)C12CCC(C(C)NC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ccnn34)(CC1)CC2
InChIInChI=1S/C28H32FN5O4/c1-3-38-26(37)28-12-9-27(10-13-28,11-14-28)18(2)32-25(36)22-16-21(33-23-8-15-31-34(22)23)24(35)30-17-19-4-6-20(29)7-5-19/h4-8,15-16,18H,3,9-14,17H2,1-2H3,(H,30,35)(H,32,36)
InChIKeyGFSOFQNFLDJSRL-UHFFFAOYSA-N
XLogP3.82
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.59
LogP ≤ 53.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylate?
The IUPAC name of ethyl 4-[1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylate (CID 59460752) is ethyl 4-[1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylate.
What is the SMILES notation for ethyl 4-[1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylate?
The canonical SMILES for ethyl 4-[1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylate is CCOC(=O)C12CCC(C(C)NC(=O)c3cc(C(=O)NCc4ccc(F)cc4)nc4ccnn34)(CC1)CC2.
What is the InChIKey of ethyl 4-[1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylate?
The InChIKey is GFSOFQNFLDJSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O4/c1-3-38-26(37)28-12-9-27(10-13-28,11-14-28)18(2)32-25(36)22-16-21(33-23-8-15-31-34(22)23)24(35)30-17-19-4-6-20(29)7-5-19/h4-8,15-16,18H,3,9-14,17H2,1-2H3,(H,30,35)(H,32,36).
What are the key properties of ethyl 4-[1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylate?
ethyl 4-[1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylate has a molecular weight of 521.59 g/mol, XLogP of 3.82, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[1-[[5-[(4-fluorophenyl)methylcarbamoyl]pyrazolo[1,5-a]pyrimidine-7-carbonyl]amino]ethyl]bicyclo[2.2.2]octane-1-carboxylate is sourced from PubChem (CID 59460752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).