ethyl 5-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C26H34FN7O4 — CID 86691724

IUPACethyl 5-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3NCCCNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C26H34FN7O4/c1-5-37-24(35)19-16-31-34-13-9-21(32-23(19)34)33-12-6-8-20(33)18-14-17(27)15-30-22(18)28-10-7-11-29-25(36)38-26(2,3)4/h9,13-16,20H,5-8,10-12H2,1-4H3,(H,28,30)(H,29,36)/t20-/m1/s1
InChIKeyGNDNJHKRASFERS-HXUWFJFHSA-N
MW527.60 g/mol
LogP4.11
Rot. Bonds9

About ethyl 5-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

ethyl 5-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 86691724) has the molecular formula C26H34FN7O4 and a molecular weight of 527.60 g/mol. Its IUPAC name is ethyl 5-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID86691724
Molecular FormulaC26H34FN7O4
Molecular Weight527.60 g/mol
Exact Mass527.27
IUPAC Nameethyl 5-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3NCCCNC(=O)OC(C)(C)C)nc12
InChIInChI=1S/C26H34FN7O4/c1-5-37-24(35)19-16-31-34-13-9-21(32-23(19)34)33-12-6-8-20(33)18-14-17(27)15-30-22(18)28-10-7-11-29-25(36)38-26(2,3)4/h9,13-16,20H,5-8,10-12H2,1-4H3,(H,28,30)(H,29,36)/t20-/m1/s1
InChIKeyGNDNJHKRASFERS-HXUWFJFHSA-N
XLogP4.11
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.60
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl 5-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-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-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 5-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 86691724) is ethyl 5-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 5-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 5-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnn2ccc(N3CCC[C@@H]3c3cc(F)cnc3NCCCNC(=O)OC(C)(C)C)nc12.
What is the InChIKey of ethyl 5-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is GNDNJHKRASFERS-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H34FN7O4/c1-5-37-24(35)19-16-31-34-13-9-21(32-23(19)34)33-12-6-8-20(33)18-14-17(27)15-30-22(18)28-10-7-11-29-25(36)38-26(2,3)4/h9,13-16,20H,5-8,10-12H2,1-4H3,(H,28,30)(H,29,36)/t20-/m1/s1.
What are the key properties of ethyl 5-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
ethyl 5-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 527.60 g/mol, XLogP of 4.11, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(2R)-2-[5-fluoro-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 86691724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).