ethyl 4-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate

C23H24F3N5O4 — CID 653089

IUPACethyl 4-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc23)CC1
InChIInChI=1S/C23H24F3N5O4/c1-3-35-22(33)30-9-7-15(8-10-30)28-21(32)17-13-27-31-19(23(24,25)26)12-18(29-20(17)31)14-5-4-6-16(11-14)34-2/h4-6,11-13,15H,3,7-10H2,1-2H3,(H,28,32)
InChIKeyANEMZFVUEIKVLD-UHFFFAOYSA-N
MW491.47 g/mol
LogP3.77
Rot. Bonds5

About ethyl 4-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 653089) has the molecular formula C23H24F3N5O4 and a molecular weight of 491.47 g/mol. Its IUPAC name is ethyl 4-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID653089
Molecular FormulaC23H24F3N5O4
Molecular Weight491.47 g/mol
Exact Mass491.18
IUPAC Nameethyl 4-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc23)CC1
InChIInChI=1S/C23H24F3N5O4/c1-3-35-22(33)30-9-7-15(8-10-30)28-21(32)17-13-27-31-19(23(24,25)26)12-18(29-20(17)31)14-5-4-6-16(11-14)34-2/h4-6,11-13,15H,3,7-10H2,1-2H3,(H,28,32)
InChIKeyANEMZFVUEIKVLD-UHFFFAOYSA-N
XLogP3.77
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.47
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate (CID 653089) is ethyl 4-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cnn3c(C(F)(F)F)cc(-c4cccc(OC)c4)nc23)CC1.
What is the InChIKey of ethyl 4-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is ANEMZFVUEIKVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3N5O4/c1-3-35-22(33)30-9-7-15(8-10-30)28-21(32)17-13-27-31-19(23(24,25)26)12-18(29-20(17)31)14-5-4-6-16(11-14)34-2/h4-6,11-13,15H,3,7-10H2,1-2H3,(H,28,32).
What are the key properties of ethyl 4-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 491.47 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-(3-methoxyphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 653089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).