3-[1-(2,2-dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid

C27H36FN5O6 — CID 157411231

IUPAC3-[1-(2,2-dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid
SMILESCOc1c(C2CCN(C(=O)CN3CCOCC3)C2C(=O)O)nn(C(=O)C(C)(C)C)c1NCc1ccc(F)cc1
InChIInChI=1S/C27H36FN5O6/c1-27(2,3)26(37)33-24(29-15-17-5-7-18(28)8-6-17)23(38-4)21(30-33)19-9-10-32(22(19)25(35)36)20(34)16-31-11-13-39-14-12-31/h5-8,19,22,29H,9-16H2,1-4H3,(H,35,36)
InChIKeyBOHSXSHPVBHDFE-UHFFFAOYSA-N
MW545.61 g/mol
LogP2.43
Rot. Bonds8

About 3-[1-(2,2-dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid

3-[1-(2,2-dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 157411231) has the molecular formula C27H36FN5O6 and a molecular weight of 545.61 g/mol. Its IUPAC name is 3-[1-(2,2-dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-[1-(2,2-dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid
PubChem CID157411231
Molecular FormulaC27H36FN5O6
Molecular Weight545.61 g/mol
Exact Mass545.26
IUPAC Name3-[1-(2,2-dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid
SMILESCOc1c(C2CCN(C(=O)CN3CCOCC3)C2C(=O)O)nn(C(=O)C(C)(C)C)c1NCc1ccc(F)cc1
InChIInChI=1S/C27H36FN5O6/c1-27(2,3)26(37)33-24(29-15-17-5-7-18(28)8-6-17)23(38-4)21(30-33)19-9-10-32(22(19)25(35)36)20(34)16-31-11-13-39-14-12-31/h5-8,19,22,29H,9-16H2,1-4H3,(H,35,36)
InChIKeyBOHSXSHPVBHDFE-UHFFFAOYSA-N
XLogP2.43
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.61
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2,2-dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-[1-(2,2-dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid (CID 157411231) is 3-[1-(2,2-dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-[1-(2,2-dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-[1-(2,2-dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid is COc1c(C2CCN(C(=O)CN3CCOCC3)C2C(=O)O)nn(C(=O)C(C)(C)C)c1NCc1ccc(F)cc1.
What is the InChIKey of 3-[1-(2,2-dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is BOHSXSHPVBHDFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36FN5O6/c1-27(2,3)26(37)33-24(29-15-17-5-7-18(28)8-6-17)23(38-4)21(30-33)19-9-10-32(22(19)25(35)36)20(34)16-31-11-13-39-14-12-31/h5-8,19,22,29H,9-16H2,1-4H3,(H,35,36).
What are the key properties of 3-[1-(2,2-dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid?
3-[1-(2,2-dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 545.61 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2,2-dimethylpropanoyl)-5-[(4-fluorophenyl)methylamino]-4-methoxypyrazol-3-yl]-1-(2-morpholin-4-ylacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 157411231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).