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

C26H29Cl2FN6O2 — CID 138626526

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 138626526) has the molecular formula C26H29Cl2FN6O2 and a molecular weight of 547.46 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 138626526
• Molecular Formula: C26H29Cl2FN6O2
• Molecular Weight: 547.46 g/mol
• Exact Mass: 546.17
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1nn(CCN2C[C@H](F)C[C@H]2C(=O)N[C@H](C)[C@H]2CC2(Cl)Cl)c2ccc(-c3cnc(C)nc3)cc12
• InChI: InChI=1S/C26H29Cl2FN6O2/c1-14(21-10-26(21,27)28)32-25(37)23-9-19(29)13-34(23)6-7-35-22-5-4-17(18-11-30-16(3)31-12-18)8-20(22)24(33-35)15(2)36/h4-5,8,11-12,14,19,21,23H,6-7,9-10,13H2,1-3H3,(H,32,37)/t14-,19-,21-,23+/m1/s1
• InChIKey: SWJJFPKRTUIKKL-DKYSLCTOSA-N
• XLogP: 4.12
• TPSA: 93.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.46
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide (CID 138626526) is (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1nn(CCN2C[C@H](F)C[C@H]2C(=O)N[C@H](C)[C@H]2CC2(Cl)Cl)c2ccc(-c3cnc(C)nc3)cc12.

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

The InChIKey is SWJJFPKRTUIKKL-DKYSLCTOSA-N. The full InChI is InChI=1S/C26H29Cl2FN6O2/c1-14(21-10-26(21,27)28)32-25(37)23-9-19(29)13-34(23)6-7-35-22-5-4-17(18-11-30-16(3)31-12-18)8-20(22)24(33-35)15(2)36/h4-5,8,11-12,14,19,21,23H,6-7,9-10,13H2,1-3H3,(H,32,37)/t14-,19-,21-,23+/m1/s1.

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

(2S,4R)-1-[2-[3-acetyl-5-(2-methylpyrimidin-5-yl)indazol-1-yl]ethyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 547.46 g/mol, XLogP of 4.12, 8 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]ethyl]-N-[(1R)-1-[(1R)-2,2-dichlorocyclopropyl]ethyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 138626526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).