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

C26H30FN5O5 — CID 151706590

IUPAC5-[(1R,5S)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@H](COc1ccc(F)cc1[C@@]12C[C@@H]1CCN2c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H30FN5O5/c1-15(29-24(35)37-25(2,3)4)14-36-20-6-5-17(27)11-19(20)26-12-16(26)7-9-31(26)21-8-10-32-22(30-21)18(13-28-32)23(33)34/h5-6,8,10-11,13,15-16H,7,9,12,14H2,1-4H3,(H,29,35)(H,33,34)/t15-,16+,26-/m1/s1
InChIKeyRFSCSWISGSDBRS-YQHYCNIYSA-N
MW511.55 g/mol
LogP3.98
Rot. Bonds7

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

5-[(1R,5S)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 151706590) has the molecular formula C26H30FN5O5 and a molecular weight of 511.55 g/mol. Its IUPAC name is 5-[(1R,5S)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[(1R,5S)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID151706590
Molecular FormulaC26H30FN5O5
Molecular Weight511.55 g/mol
Exact Mass511.22
IUPAC Name5-[(1R,5S)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@H](COc1ccc(F)cc1[C@@]12C[C@@H]1CCN2c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H30FN5O5/c1-15(29-24(35)37-25(2,3)4)14-36-20-6-5-17(27)11-19(20)26-12-16(26)7-9-31(26)21-8-10-32-22(30-21)18(13-28-32)23(33)34/h5-6,8,10-11,13,15-16H,7,9,12,14H2,1-4H3,(H,29,35)(H,33,34)/t15-,16+,26-/m1/s1
InChIKeyRFSCSWISGSDBRS-YQHYCNIYSA-N
XLogP3.98
TPSA118.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5-[(1R,5S)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-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,5S)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[(1R,5S)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 151706590) is 5-[(1R,5S)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[(1R,5S)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[(1R,5S)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C[C@H](COc1ccc(F)cc1[C@@]12C[C@@H]1CCN2c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C.
What is the InChIKey of 5-[(1R,5S)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is RFSCSWISGSDBRS-YQHYCNIYSA-N. The full InChI is InChI=1S/C26H30FN5O5/c1-15(29-24(35)37-25(2,3)4)14-36-20-6-5-17(27)11-19(20)26-12-16(26)7-9-31(26)21-8-10-32-22(30-21)18(13-28-32)23(33)34/h5-6,8,10-11,13,15-16H,7,9,12,14H2,1-4H3,(H,29,35)(H,33,34)/t15-,16+,26-/m1/s1.
What are the key properties of 5-[(1R,5S)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[(1R,5S)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 511.55 g/mol, XLogP of 3.98, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,5S)-1-[5-fluoro-2-[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]phenyl]-2-azabicyclo[3.1.0]hexan-2-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 151706590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).