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

C20H21F2N5O2 — CID 134480562

IUPACethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(NC)nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C20H21F2N5O2/c1-3-29-20(28)17-18(23-2)25-27-10-8-16(24-19(17)27)26-9-4-5-15(26)13-11-12(21)6-7-14(13)22/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,23,25)/t15-/m1/s1
InChIKeyQVINFUNVDAJVIB-OAHLLOKOSA-N
MW401.42 g/mol
LogP3.57
Rot. Bonds5

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

ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 134480562) has the molecular formula C20H21F2N5O2 and a molecular weight of 401.42 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID134480562
Molecular FormulaC20H21F2N5O2
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Nameethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(NC)nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12
InChIInChI=1S/C20H21F2N5O2/c1-3-29-20(28)17-18(23-2)25-27-10-8-16(24-19(17)27)26-9-4-5-15(26)13-11-12(21)6-7-14(13)22/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,23,25)/t15-/m1/s1
InChIKeyQVINFUNVDAJVIB-OAHLLOKOSA-N
XLogP3.57
TPSA71.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 134480562) is ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(NC)nn2ccc(N3CCC[C@@H]3c3cc(F)ccc3F)nc12.
What is the InChIKey of ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is QVINFUNVDAJVIB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21F2N5O2/c1-3-29-20(28)17-18(23-2)25-27-10-8-16(24-19(17)27)26-9-4-5-15(26)13-11-12(21)6-7-14(13)22/h6-8,10-11,15H,3-5,9H2,1-2H3,(H,23,25)/t15-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 401.42 g/mol, XLogP of 3.57, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(methylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 134480562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).