ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate

C20H20F2N4O3 — CID 162059591

IUPACethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C)nn2ccc(N3C[C@@H](O)CC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C20H20F2N4O3/c1-3-29-20(28)18-11(2)24-26-7-6-17(23-19(18)26)25-10-13(27)9-16(25)14-8-12(21)4-5-15(14)22/h4-8,13,16,27H,3,9-10H2,1-2H3/t13-,16?/m0/s1
InChIKeySRPPIFNRTDSPBU-KNVGNIICSA-N
MW402.40 g/mol
LogP2.80
Rot. Bonds4

About ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 162059591) has the molecular formula C20H20F2N4O3 and a molecular weight of 402.40 g/mol. Its IUPAC name is ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID162059591
Molecular FormulaC20H20F2N4O3
Molecular Weight402.40 g/mol
Exact Mass402.15
IUPAC Nameethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(C)nn2ccc(N3C[C@@H](O)CC3c3cc(F)ccc3F)nc12
InChIInChI=1S/C20H20F2N4O3/c1-3-29-20(28)18-11(2)24-26-7-6-17(23-19(18)26)25-10-13(27)9-16(25)14-8-12(21)4-5-15(14)22/h4-8,13,16,27H,3,9-10H2,1-2H3/t13-,16?/m0/s1
InChIKeySRPPIFNRTDSPBU-KNVGNIICSA-N
XLogP2.80
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.40
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carbonitrile;5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;5-[(2S,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 162059586
ethyl 2-amino-5-[2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 134480577
ethyl 5-[(4R)-2-(5-fluoro-2-hydroxyphenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 129068380
1-cyclopropyl-3-[5-[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-fluoropyrazolo[1,5-a]pyrimidin-3-yl]urea
CID 162355533
2-amino-5-[(2R,4S)-2-(2,5-difluorophenyl)-4-fluoropyrrolidin-1-yl]-N-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 134480543
5-(2,5-difluorophenyl)-1-(6-ethyl-2-methylpyrimidin-4-yl)pyrrolidin-3-ol
CID 133461946
1-[2-chloro-5-[(2R,4R)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]-3-cyclopropylurea
CID 162355411
ethyl 4-[(2R)-2-(2,5-difluorophenyl)pyrrolidin-1-yl]-11-oxo-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,12-pentaene-12-carboxylate
CID 146822521
6-[2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]pyridazine-3-carboxamide
CID 128975469
[(2R,4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-(1,3,5-trimethylpyrazol-4-yl)methanone
CID 129481913
fluoro 2-amino-5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 166763914
5-[2-(2,5-difluorophenyl)pyrrolidin-1-yl]-2-(ethylamino)pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
CID 139449700

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 162059591) is ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(C)nn2ccc(N3C[C@@H](O)CC3c3cc(F)ccc3F)nc12.
What is the InChIKey of ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is SRPPIFNRTDSPBU-KNVGNIICSA-N. The full InChI is InChI=1S/C20H20F2N4O3/c1-3-29-20(28)18-11(2)24-26-7-6-17(23-19(18)26)25-10-13(27)9-16(25)14-8-12(21)4-5-15(14)22/h4-8,13,16,27H,3,9-10H2,1-2H3/t13-,16?/m0/s1.
What are the key properties of ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 402.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4S)-2-(2,5-difluorophenyl)-4-hydroxypyrrolidin-1-yl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 162059591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).