(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide

C28H23F4N9O3 — CID 126643128

IUPAC(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(C(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C28H23F4N9O3/c1-14-5-24-34-8-17(11-41(24)37-14)16-3-4-20-19(6-16)26(15(2)42)38-40(20)13-25(43)39-12-18(29)7-21(39)27(44)36-23-10-33-9-22(35-23)28(30,31)32/h3-6,8-11,18,21H,7,12-13H2,1-2H3,(H,35,36,44)/t18-,21+/m1/s1
InChIKeyQXYANYHAQFHLDG-NQIIRXRSSA-N
MW609.54 g/mol
LogP3.64
Rot. Bonds6

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide (PubChem CID 126643128) has the molecular formula C28H23F4N9O3 and a molecular weight of 609.54 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide
PubChem CID126643128
Molecular FormulaC28H23F4N9O3
Molecular Weight609.54 g/mol
Exact Mass609.19
IUPAC Name(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(C(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
InChIInChI=1S/C28H23F4N9O3/c1-14-5-24-34-8-17(11-41(24)37-14)16-3-4-20-19(6-16)26(15(2)42)38-40(20)13-25(43)39-12-18(29)7-21(39)27(44)36-23-10-33-9-22(35-23)28(30,31)32/h3-6,8-11,18,21H,7,12-13H2,1-2H3,(H,35,36,44)/t18-,21+/m1/s1
InChIKeyQXYANYHAQFHLDG-NQIIRXRSSA-N
XLogP3.64
TPSA140.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.54
LogP ≤ 53.64
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-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide (CID 126643128) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cncc(C(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12.
What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide?
The InChIKey is QXYANYHAQFHLDG-NQIIRXRSSA-N. The full InChI is InChI=1S/C28H23F4N9O3/c1-14-5-24-34-8-17(11-41(24)37-14)16-3-4-20-19(6-16)26(15(2)42)38-40(20)13-25(43)39-12-18(29)7-21(39)27(44)36-23-10-33-9-22(35-23)28(30,31)32/h3-6,8-11,18,21H,7,12-13H2,1-2H3,(H,35,36,44)/t18-,21+/m1/s1.
What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide?
(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 609.54 g/mol, XLogP of 3.64, 6 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-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethyl)pyrazin-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126643128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).