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

C26H24BrF2N7O2 — CID 126642894

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

(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[3-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide (PubChem CID 126642894) has the molecular formula C26H24BrF2N7O2 and a molecular weight of 584.43 g/mol. Its IUPAC name is (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[3-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[3-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 126642894
• Molecular Formula: C26H24BrF2N7O2
• Molecular Weight: 584.43 g/mol
• Exact Mass: 583.11
• IUPAC Name: (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[3-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide
• SMILES: Cc1ncc(-c2ccc3c(c2)c(C(C)F)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1
• InChI: InChI=1S/C26H24BrF2N7O2/c1-14(28)25-19-8-16(17-10-30-15(2)31-11-17)6-7-20(19)36(34-25)13-24(37)35-12-18(29)9-21(35)26(38)33-23-5-3-4-22(27)32-23/h3-8,10-11,14,18,21H,9,12-13H2,1-2H3,(H,32,33,38)/t14?,18-,21+/m1/s1
• InChIKey: ZKYRXYKTRUPTJR-VXOHXDMYSA-N
• XLogP: 4.57
• TPSA: 105.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.43
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[3-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide (CID 126642894) is (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[3-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[3-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[3-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide is Cc1ncc(-c2ccc3c(c2)c(C(C)F)nn3CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(Br)n2)cn1.

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

The InChIKey is ZKYRXYKTRUPTJR-VXOHXDMYSA-N. The full InChI is InChI=1S/C26H24BrF2N7O2/c1-14(28)25-19-8-16(17-10-30-15(2)31-11-17)6-7-20(19)36(34-25)13-24(37)35-12-18(29)9-21(35)26(38)33-23-5-3-4-22(27)32-23/h3-8,10-11,14,18,21H,9,12-13H2,1-2H3,(H,32,33,38)/t14?,18-,21+/m1/s1.

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

(2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[3-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide has a molecular weight of 584.43 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4R)-N-(6-bromo-2-pyridinyl)-4-fluoro-1-[2-[3-(1-fluoroethyl)-5-(2-methylpyrimidin-5-yl)indazol-1-yl]acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 126642894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).