5-[[(1R)-1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

C23H28FN5O5 — CID 135204839

IUPAC5-[[(1R)-1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCC(CNC(=O)OC(C)(C)C)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C23H28FN5O5/c1-13(11-25-22(32)34-23(3,4)5)33-18-7-6-15(24)10-16(18)14(2)27-19-8-9-29-20(28-19)17(12-26-29)21(30)31/h6-10,12-14H,11H2,1-5H3,(H,25,32)(H,27,28)(H,30,31)/t13?,14-/m1/s1
InChIKeyOPFSNMQXOMSEMC-ARLHGKGLSA-N
MW473.51 g/mol
LogP4.03
Rot. Bonds8

About 5-[[(1R)-1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

5-[[(1R)-1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (PubChem CID 135204839) has the molecular formula C23H28FN5O5 and a molecular weight of 473.51 g/mol. Its IUPAC name is 5-[[(1R)-1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.

Molecular Properties

Compound Name5-[[(1R)-1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
PubChem CID135204839
Molecular FormulaC23H28FN5O5
Molecular Weight473.51 g/mol
Exact Mass473.21
IUPAC Name5-[[(1R)-1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid
SMILESCC(CNC(=O)OC(C)(C)C)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C(=O)O)c2n1
InChIInChI=1S/C23H28FN5O5/c1-13(11-25-22(32)34-23(3,4)5)33-18-7-6-15(24)10-16(18)14(2)27-19-8-9-29-20(28-19)17(12-26-29)21(30)31/h6-10,12-14H,11H2,1-5H3,(H,25,32)(H,27,28)(H,30,31)/t13?,14-/m1/s1
InChIKeyOPFSNMQXOMSEMC-ARLHGKGLSA-N
XLogP4.03
TPSA127.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 54.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[[(1R)-1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The IUPAC name of 5-[[(1R)-1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid (CID 135204839) is 5-[[(1R)-1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid.
What is the SMILES notation for 5-[[(1R)-1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The canonical SMILES for 5-[[(1R)-1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is CC(CNC(=O)OC(C)(C)C)Oc1ccc(F)cc1[C@@H](C)Nc1ccn2ncc(C(=O)O)c2n1.
What is the InChIKey of 5-[[(1R)-1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
The InChIKey is OPFSNMQXOMSEMC-ARLHGKGLSA-N. The full InChI is InChI=1S/C23H28FN5O5/c1-13(11-25-22(32)34-23(3,4)5)33-18-7-6-15(24)10-16(18)14(2)27-19-8-9-29-20(28-19)17(12-26-29)21(30)31/h6-10,12-14H,11H2,1-5H3,(H,25,32)(H,27,28)(H,30,31)/t13?,14-/m1/s1.
What are the key properties of 5-[[(1R)-1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid?
5-[[(1R)-1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid has a molecular weight of 473.51 g/mol, XLogP of 4.03, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(1R)-1-[5-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yloxy]phenyl]ethyl]amino]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid is sourced from PubChem (CID 135204839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).