ethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

C27H23F3N4O3 — CID 163364011

IUPACethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C27H23F3N4O3/c1-2-37-26(36)22-16-24-31-21(15-23(34(24)32-22)18-7-9-20(28)10-8-18)17-3-5-19(6-4-17)25(35)33-13-11-27(29,30)12-14-33/h3-10,15-16H,2,11-14H2,1H3
InChIKeyBQGSUGBODQNXKY-UHFFFAOYSA-N
MW508.50 g/mol
LogP5.25
Rot. Bonds5

About ethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate

ethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (PubChem CID 163364011) has the molecular formula C27H23F3N4O3 and a molecular weight of 508.50 g/mol. Its IUPAC name is ethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
PubChem CID163364011
Molecular FormulaC27H23F3N4O3
Molecular Weight508.50 g/mol
Exact Mass508.17
IUPAC Nameethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
SMILESCCOC(=O)c1cc2nc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)n2n1
InChIInChI=1S/C27H23F3N4O3/c1-2-37-26(36)22-16-24-31-21(15-23(34(24)32-22)18-7-9-20(28)10-8-18)17-3-5-19(6-4-17)25(35)33-13-11-27(29,30)12-14-33/h3-10,15-16H,2,11-14H2,1H3
InChIKeyBQGSUGBODQNXKY-UHFFFAOYSA-N
XLogP5.25
TPSA76.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.50
LogP ≤ 55.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate with MolForge

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Related Compounds

methyl 5-(4-fluorophenyl)-7-methylpyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 759675
ethyl 2-tert-butyl-5-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 42877159
ethyl 5-(4-bromophenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate
CID 1221802
ethyl 4-cyano-5-(4,4-difluoropiperidin-1-yl)-6-(4-fluorophenyl)pyridine-2-carboxylate
CID 178088219
5-ethoxycarbonyl-7-phenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 34179423
ethyl 5-[4-[4-(3,5-dimethoxybenzoyl)piperazin-1-yl]phenyl]-1-(4-fluorophenyl)pyrazole-3-carboxylate
CID 46084934
ethyl 1-[2-tert-butyl-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-4-carboxylate
CID 46079504
[4-[2-(aminomethyl)-7-(4-fluorophenyl)-1-methylindol-5-yl]phenyl]-(4,4-difluoropiperidin-1-yl)methanone
CID 126601638
ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate
CID 162444609
ethyl 5-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1-methylpyrazole-3-carboxylate;ethyl 3-[6-(4,4-difluoropiperidin-1-yl)-5-fluoro-3-pyridinyl]-1H-pyrazole-5-carboxylate
CID 175894809
ethyl 1-[7-(4-fluorophenyl)-2-phenylpyrazolo[1,5-a]pyrimidine-5-carbonyl]piperidine-3-carboxylate
CID 46079626
(4,4-difluoropiperidin-1-yl)-[4-[6-(dimethylamino)pyrazin-2-yl]phenyl]methanone
CID 122563535

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The IUPAC name of ethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate (CID 163364011) is ethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate.
What is the SMILES notation for ethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The canonical SMILES for ethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is CCOC(=O)c1cc2nc(-c3ccc(C(=O)N4CCC(F)(F)CC4)cc3)cc(-c3ccc(F)cc3)n2n1.
What is the InChIKey of ethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
The InChIKey is BQGSUGBODQNXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23F3N4O3/c1-2-37-26(36)22-16-24-31-21(15-23(34(24)32-22)18-7-9-20(28)10-8-18)17-3-5-19(6-4-17)25(35)33-13-11-27(29,30)12-14-33/h3-10,15-16H,2,11-14H2,1H3.
What are the key properties of ethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate?
ethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate has a molecular weight of 508.50 g/mol, XLogP of 5.25, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]-7-(4-fluorophenyl)pyrazolo[1,5-a]pyrimidine-2-carboxylate is sourced from PubChem (CID 163364011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).