(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide

C28H22F4N8O4 — CID 126622930

IUPAC(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4ccnn4c3)cc12
InChIInChI=1S/C28H22F4N8O4/c1-15(41)26-19-9-16(17-11-33-23-7-8-34-40(23)12-17)5-6-20(19)39(37-26)14-25(42)38-13-18(29)10-21(38)27(43)36-22-3-2-4-24(35-22)44-28(30,31)32/h2-9,11-12,18,21H,10,13-14H2,1H3,(H,35,36,43)/t18-,21+/m1/s1
InChIKeyJLQFSTITQHMLOF-NQIIRXRSSA-N
MW610.53 g/mol
LogP3.82
Rot. Bonds7

About (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 126622930) has the molecular formula C28H22F4N8O4 and a molecular weight of 610.53 g/mol. Its IUPAC name is (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide
PubChem CID126622930
Molecular FormulaC28H22F4N8O4
Molecular Weight610.53 g/mol
Exact Mass610.17
IUPAC Name(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4ccnn4c3)cc12
InChIInChI=1S/C28H22F4N8O4/c1-15(41)26-19-9-16(17-11-33-23-7-8-34-40(23)12-17)5-6-20(19)39(37-26)14-25(42)38-13-18(29)10-21(38)27(43)36-22-3-2-4-24(35-22)44-28(30,31)32/h2-9,11-12,18,21H,10,13-14H2,1H3,(H,35,36,43)/t18-,21+/m1/s1
InChIKeyJLQFSTITQHMLOF-NQIIRXRSSA-N
XLogP3.82
TPSA136.61 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.53
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 126622930) is (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc4ccnn4c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?
The InChIKey is JLQFSTITQHMLOF-NQIIRXRSSA-N. The full InChI is InChI=1S/C28H22F4N8O4/c1-15(41)26-19-9-16(17-11-33-23-7-8-34-40(23)12-17)5-6-20(19)39(37-26)14-25(42)38-13-18(29)10-21(38)27(43)36-22-3-2-4-24(35-22)44-28(30,31)32/h2-9,11-12,18,21H,10,13-14H2,1H3,(H,35,36,43)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 610.53 g/mol, XLogP of 3.82, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[2-(3-acetyl-5-pyrazolo[1,5-a]pyrimidin-6-ylindazol-1-yl)acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126622930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).