5-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C26H30FN7O5 — CID 155379757

IUPAC5-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@H](CCc1ncc(F)cc1N1CC2(CC2)C(=O)N1c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H30FN7O5/c1-15(30-24(38)39-25(2,3)4)5-6-18-19(11-16(27)12-28-18)33-14-26(8-9-26)23(37)34(33)20-7-10-32-21(31-20)17(13-29-32)22(35)36/h7,10-13,15H,5-6,8-9,14H2,1-4H3,(H,30,38)(H,35,36)/t15-/m1/s1
InChIKeyWCHHGQQIAZIWRU-OAHLLOKOSA-N
MW539.57 g/mol
LogP3.36
Rot. Bonds7

About 5-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 155379757) has the molecular formula C26H30FN7O5 and a molecular weight of 539.57 g/mol. Its IUPAC name is 5-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID155379757
Molecular FormulaC26H30FN7O5
Molecular Weight539.57 g/mol
Exact Mass539.23
IUPAC Name5-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESC[C@H](CCc1ncc(F)cc1N1CC2(CC2)C(=O)N1c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C26H30FN7O5/c1-15(30-24(38)39-25(2,3)4)5-6-18-19(11-16(27)12-28-18)33-14-26(8-9-26)23(37)34(33)20-7-10-32-21(31-20)17(13-29-32)22(35)36/h7,10-13,15H,5-6,8-9,14H2,1-4H3,(H,30,38)(H,35,36)/t15-/m1/s1
InChIKeyWCHHGQQIAZIWRU-OAHLLOKOSA-N
XLogP3.36
TPSA142.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.57
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 5-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-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-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 155379757) is 5-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is C[C@H](CCc1ncc(F)cc1N1CC2(CC2)C(=O)N1c1ccn2ncc(C(=O)O)c2n1)NC(=O)OC(C)(C)C.
What is the InChIKey of 5-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is WCHHGQQIAZIWRU-OAHLLOKOSA-N. The full InChI is InChI=1S/C26H30FN7O5/c1-15(30-24(38)39-25(2,3)4)5-6-18-19(11-16(27)12-28-18)33-14-26(8-9-26)23(37)34(33)20-7-10-32-21(31-20)17(13-29-32)22(35)36/h7,10-13,15H,5-6,8-9,14H2,1-4H3,(H,30,38)(H,35,36)/t15-/m1/s1.
What are the key properties of 5-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 539.57 g/mol, XLogP of 3.36, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]-7-oxo-5,6-diazaspiro[2.4]heptan-6-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 155379757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).