5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C25H29FN6O5 — CID 155379778

IUPAC5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](CNC(=O)OC(C)(C)C)Oc1ncc(F)cc1[C@H]1[C@@H]2C[C@@H]2CN1c1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C25H29FN6O5/c1-13(9-28-24(35)37-25(2,3)4)36-22-17(8-15(26)10-27-22)20-16-7-14(16)12-31(20)19-5-6-32-21(30-19)18(11-29-32)23(33)34/h5-6,8,10-11,13-14,16,20H,7,9,12H2,1-4H3,(H,28,35)(H,33,34)/t13-,14+,16+,20+/m0/s1
InChIKeyZGAIYHJJUZROOC-XGNBGGDFSA-N
MW512.54 g/mol
LogP3.45
Rot. Bonds7

About 5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 155379778) has the molecular formula C25H29FN6O5 and a molecular weight of 512.54 g/mol. Its IUPAC name is 5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID155379778
Molecular FormulaC25H29FN6O5
Molecular Weight512.54 g/mol
Exact Mass512.22
IUPAC Name5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@@H](CNC(=O)OC(C)(C)C)Oc1ncc(F)cc1[C@H]1[C@@H]2C[C@@H]2CN1c1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C25H29FN6O5/c1-13(9-28-24(35)37-25(2,3)4)36-22-17(8-15(26)10-27-22)20-16-7-14(16)12-31(20)19-5-6-32-21(30-19)18(11-29-32)23(33)34/h5-6,8,10-11,13-14,16,20H,7,9,12H2,1-4H3,(H,28,35)(H,33,34)/t13-,14+,16+,20+/m0/s1
InChIKeyZGAIYHJJUZROOC-XGNBGGDFSA-N
XLogP3.45
TPSA131.18 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 155379778) is 5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C[C@@H](CNC(=O)OC(C)(C)C)Oc1ncc(F)cc1[C@H]1[C@@H]2C[C@@H]2CN1c1ccn2ncc(C(=O)O)c2n1.
What is the InChIKey of 5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is ZGAIYHJJUZROOC-XGNBGGDFSA-N. The full InChI is InChI=1S/C25H29FN6O5/c1-13(9-28-24(35)37-25(2,3)4)36-22-17(8-15(26)10-27-22)20-16-7-14(16)12-31(20)19-5-6-32-21(30-19)18(11-29-32)23(33)34/h5-6,8,10-11,13-14,16,20H,7,9,12H2,1-4H3,(H,28,35)(H,33,34)/t13-,14+,16+,20+/m0/s1.
What are the key properties of 5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 512.54 g/mol, XLogP of 3.45, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2R,5S)-2-[5-fluoro-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]oxy-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 155379778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).