(2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide

C26H22F4N8O4 — CID 126622958

About (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 126622958) has the molecular formula C26H22F4N8O4 and a molecular weight of 586.51 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide
• PubChem CID: 126622958
• Molecular Formula: C26H22F4N8O4
• Molecular Weight: 586.51 g/mol
• Exact Mass: 586.17
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(OC(F)(F)F)n2)c2ccc(-c3cnc(N)nc3)cc12
• InChI: InChI=1S/C26H22F4N8O4/c1-13(39)23-17-7-14(15-9-32-25(31)33-10-15)5-6-18(17)38(36-23)12-22(40)37-11-16(27)8-19(37)24(41)35-20-3-2-4-21(34-20)42-26(28,29)30/h2-7,9-10,16,19H,8,11-12H2,1H3,(H2,31,32,33)(H,34,35,41)/t16-,19+/m1/s1
• InChIKey: SNGFDCNBMTWURE-APWZRJJASA-N
• XLogP: 3.15
• TPSA: 158.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.51
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide (CID 126622958) is (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-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-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-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(-c3cnc(N)nc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?

The InChIKey is SNGFDCNBMTWURE-APWZRJJASA-N. The full InChI is InChI=1S/C26H22F4N8O4/c1-13(39)23-17-7-14(15-9-32-25(31)33-10-15)5-6-18(17)38(36-23)12-22(40)37-11-16(27)8-19(37)24(41)35-20-3-2-4-21(34-20)42-26(28,29)30/h2-7,9-10,16,19H,8,11-12H2,1H3,(H2,31,32,33)(H,34,35,41)/t16-,19+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(2-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 586.51 g/mol, XLogP of 3.15, 7 rotatable bonds, 2 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-aminopyrimidin-5-yl)indazol-1-yl]acetyl]-4-fluoro-N-[6-(trifluoromethoxy)-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126622958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).