ethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C27H33FN6O5 — CID 142589489

IUPACethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cn([C@@H](C)CNC(=O)OC(C)(C)C)c3=O)nc12
InChIInChI=1S/C27H33FN6O5/c1-6-38-25(36)20-12-30-34-8-7-21(31-23(20)34)33-13-16-9-18(16)22(33)19-10-17(28)14-32(24(19)35)15(2)11-29-26(37)39-27(3,4)5/h7-8,10,12,14-16,18,22H,6,9,11,13H2,1-5H3,(H,29,37)/t15-,16?,18?,22?/m0/s1
InChIKeyBGPQIVGHRJSNAV-VNSGOAHLSA-N
MW540.60 g/mol
LogP3.49
Rot. Bonds7

About ethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 142589489) has the molecular formula C27H33FN6O5 and a molecular weight of 540.60 g/mol. Its IUPAC name is ethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID142589489
Molecular FormulaC27H33FN6O5
Molecular Weight540.60 g/mol
Exact Mass540.25
IUPAC Nameethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cn([C@@H](C)CNC(=O)OC(C)(C)C)c3=O)nc12
InChIInChI=1S/C27H33FN6O5/c1-6-38-25(36)20-12-30-34-8-7-21(31-23(20)34)33-13-16-9-18(16)22(33)19-10-17(28)14-32(24(19)35)15(2)11-29-26(37)39-27(3,4)5/h7-8,10,12,14-16,18,22H,6,9,11,13H2,1-5H3,(H,29,37)/t15-,16?,18?,22?/m0/s1
InChIKeyBGPQIVGHRJSNAV-VNSGOAHLSA-N
XLogP3.49
TPSA120.06 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 142589489) is ethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cn([C@@H](C)CNC(=O)OC(C)(C)C)c3=O)nc12.
What is the InChIKey of ethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is BGPQIVGHRJSNAV-VNSGOAHLSA-N. The full InChI is InChI=1S/C27H33FN6O5/c1-6-38-25(36)20-12-30-34-8-7-21(31-23(20)34)33-13-16-9-18(16)22(33)19-10-17(28)14-32(24(19)35)15(2)11-29-26(37)39-27(3,4)5/h7-8,10,12,14-16,18,22H,6,9,11,13H2,1-5H3,(H,29,37)/t15-,16?,18?,22?/m0/s1.
What are the key properties of ethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 540.60 g/mol, XLogP of 3.49, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[2-[5-fluoro-1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2-oxo-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 142589489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).