methyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C29H27FN6O5 — CID 67471119

IUPACmethyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cn(C[C@H](C)CN4C(=O)c5ccccc5C4=O)c3=O)nc12
InChIInChI=1S/C29H27FN6O5/c1-17(15-35-27(38)19-6-3-4-7-20(19)28(35)39)14-33-16-18(30)12-21(26(33)37)23-8-5-10-34(23)24-9-11-36-25(32-24)22(13-31-36)29(40)41-2/h3-4,6-7,9,11-13,16-17,23H,5,8,10,14-15H2,1-2H3/t17-,23+/m0/s1
InChIKeyYGELRZGAHYUOQP-GAJHUEQPSA-N
MW558.57 g/mol
LogP3.09
Rot. Bonds7

About methyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

methyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 67471119) has the molecular formula C29H27FN6O5 and a molecular weight of 558.57 g/mol. Its IUPAC name is methyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID67471119
Molecular FormulaC29H27FN6O5
Molecular Weight558.57 g/mol
Exact Mass558.20
IUPAC Namemethyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cn(C[C@H](C)CN4C(=O)c5ccccc5C4=O)c3=O)nc12
InChIInChI=1S/C29H27FN6O5/c1-17(15-35-27(38)19-6-3-4-7-20(19)28(35)39)14-33-16-18(30)12-21(26(33)37)23-8-5-10-34(23)24-9-11-36-25(32-24)22(13-31-36)29(40)41-2/h3-4,6-7,9,11-13,16-17,23H,5,8,10,14-15H2,1-2H3/t17-,23+/m0/s1
InChIKeyYGELRZGAHYUOQP-GAJHUEQPSA-N
XLogP3.09
TPSA119.11 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.57
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze methyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of methyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 67471119) is methyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for methyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for methyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is COC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cn(C[C@H](C)CN4C(=O)c5ccccc5C4=O)c3=O)nc12.
What is the InChIKey of methyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is YGELRZGAHYUOQP-GAJHUEQPSA-N. The full InChI is InChI=1S/C29H27FN6O5/c1-17(15-35-27(38)19-6-3-4-7-20(19)28(35)39)14-33-16-18(30)12-21(26(33)37)23-8-5-10-34(23)24-9-11-36-25(32-24)22(13-31-36)29(40)41-2/h3-4,6-7,9,11-13,16-17,23H,5,8,10,14-15H2,1-2H3/t17-,23+/m0/s1.
What are the key properties of methyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
methyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 558.57 g/mol, XLogP of 3.09, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2R)-2-[1-[(2S)-3-(1,3-dioxoisoindol-2-yl)-2-methylpropyl]-5-fluoro-2-oxo-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 67471119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).