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

C28H25F4N9O3 — CID 126642906

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (PubChem CID 126642906) has the molecular formula C28H25F4N9O3 and a molecular weight of 611.56 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-[1-(2,2,2-trifluoroethyl)pyrazol-3-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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
• PubChem CID: 126642906
• Molecular Formula: C28H25F4N9O3
• Molecular Weight: 611.56 g/mol
• Exact Mass: 611.20
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(F)(F)F)n2)c2ccc(-c3cnc4cc(C)nn4c3)cc12
• InChI: InChI=1S/C28H25F4N9O3/c1-15-7-24-33-10-18(11-41(24)35-15)17-3-4-21-20(8-17)26(16(2)42)37-40(21)13-25(43)39-12-19(29)9-22(39)27(44)34-23-5-6-38(36-23)14-28(30,31)32/h3-8,10-11,19,22H,9,12-14H2,1-2H3,(H,34,36,44)/t19-,22+/m1/s1
• InChIKey: HVKPSKKXXNRJAT-KNQAVFIVSA-N
• XLogP: 3.59
• TPSA: 132.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	611.56
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[1-(2,2,2-trifluoroethyl)pyrazol-3-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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide (CID 126642906) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-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-[1-(2,2,2-trifluoroethyl)pyrazol-3-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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccn(CC(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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide?

The InChIKey is HVKPSKKXXNRJAT-KNQAVFIVSA-N. The full InChI is InChI=1S/C28H25F4N9O3/c1-15-7-24-33-10-18(11-41(24)35-15)17-3-4-21-20(8-17)26(16(2)42)37-40(21)13-25(43)39-12-19(29)9-22(39)27(44)34-23-5-6-38(36-23)14-28(30,31)32/h3-8,10-11,19,22H,9,12-14H2,1-2H3,(H,34,36,44)/t19-,22+/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-[1-(2,2,2-trifluoroethyl)pyrazol-3-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-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide has a molecular weight of 611.56 g/mol, XLogP of 3.59, 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-(2-methylpyrazolo[1,5-a]pyrimidin-6-yl)indazol-1-yl]acetyl]-4-fluoro-N-[1-(2,2,2-trifluoroethyl)pyrazol-3-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126642906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).