(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide

C27H23BrF2N6O3 — CID 126642966

About (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide (PubChem CID 126642966) has the molecular formula C27H23BrF2N6O3 and a molecular weight of 597.42 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 126642966
• Molecular Formula: C27H23BrF2N6O3
• Molecular Weight: 597.42 g/mol
• Exact Mass: 596.10
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(F)c(Br)c2)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C27H23BrF2N6O3/c1-14(37)26-20-7-16(17-10-31-15(2)32-11-17)3-6-23(20)36(34-26)13-25(38)35-12-18(29)8-24(35)27(39)33-19-4-5-22(30)21(28)9-19/h3-7,9-11,18,24H,8,12-13H2,1-2H3,(H,33,39)/t18-,24+/m1/s1
• InChIKey: VPPHANCIKXNZRW-KOSHJBKYSA-N
• XLogP: 4.48
• TPSA: 110.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.42
LogP ≤ 5	4.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide (CID 126642966) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2ccc(F)c(Br)c2)c2ccc(-c3cnc(C)nc3)cc12.

What is the InChIKey of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is VPPHANCIKXNZRW-KOSHJBKYSA-N. The full InChI is InChI=1S/C27H23BrF2N6O3/c1-14(37)26-20-7-16(17-10-31-15(2)32-11-17)3-6-23(20)36(34-26)13-25(38)35-12-18(29)8-24(35)27(39)33-19-4-5-22(30)21(28)9-19/h3-7,9-11,18,24H,8,12-13H2,1-2H3,(H,33,39)/t18-,24+/m1/s1.

What are the key properties of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide?

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 597.42 g/mol, XLogP of 4.48, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]-N-(3-bromo-4-fluorophenyl)-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 126642966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).