ethyl 2-acetamido-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C21H21F2N5O3 — CID 134481007

IUPACethyl 2-acetamido-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C21H21F2N5O3/c1-3-31-21(30)18-19(24-12(2)29)26-28-10-8-17(25-20(18)28)27-9-4-5-16(27)14-11-13(22)6-7-15(14)23/h6-8,10-11,16H,3-5,9H2,1-2H3,(H,24,26,29)/t16-/m1/s1
InChIKeyLUTFYZVFPLBEJH-MRXNPFEDSA-N
MW429.43 g/mol
LogP3.48
Rot. Bonds5

About ethyl 2-acetamido-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 2-acetamido-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 134481007) has the molecular formula C21H21F2N5O3 and a molecular weight of 429.43 g/mol. Its IUPAC name is ethyl 2-acetamido-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetamido-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID134481007
Molecular FormulaC21H21F2N5O3
Molecular Weight429.43 g/mol
Exact Mass429.16
IUPAC Nameethyl 2-acetamido-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(NC(C)=O)nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C21H21F2N5O3/c1-3-31-21(30)18-19(24-12(2)29)26-28-10-8-17(25-20(18)28)27-9-4-5-16(27)14-11-13(22)6-7-15(14)23/h6-8,10-11,16H,3-5,9H2,1-2H3,(H,24,26,29)/t16-/m1/s1
InChIKeyLUTFYZVFPLBEJH-MRXNPFEDSA-N
XLogP3.48
TPSA88.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-acetamido-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 2-acetamido-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 134481007) is ethyl 2-acetamido-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 2-acetamido-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 2-acetamido-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(NC(C)=O)nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.
What is the InChIKey of ethyl 2-acetamido-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is LUTFYZVFPLBEJH-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H21F2N5O3/c1-3-31-21(30)18-19(24-12(2)29)26-28-10-8-17(25-20(18)28)27-9-4-5-16(27)14-11-13(22)6-7-15(14)23/h6-8,10-11,16H,3-5,9H2,1-2H3,(H,24,26,29)/t16-/m1/s1.
What are the key properties of ethyl 2-acetamido-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 2-acetamido-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 429.43 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetamido-5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 134481007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).