1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C33H26ClF2N5O4 — CID 123279415

About 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 123279415) has the molecular formula C33H26ClF2N5O4 and a molecular weight of 630.05 g/mol. Its IUPAC name is 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 123279415
• Molecular Formula: C33H26ClF2N5O4
• Molecular Weight: 630.05 g/mol
• Exact Mass: 629.16
• IUPAC Name: 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(Oc3ncccn3)ccc12
• InChI: InChI=1S/C33H26ClF2N5O4/c1-19(42)25-17-40(28-15-21(10-11-23(25)28)45-33-37-12-5-13-38-33)18-30(43)41-16-20(35)14-29(41)32(44)39-27-9-4-7-24(31(27)36)22-6-2-3-8-26(22)34/h2-13,15,17,20,29H,14,16,18H2,1H3,(H,39,44)
• InChIKey: ILNSIQURJZVDQS-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.05
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 123279415) is 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

What is the SMILES notation for 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The canonical SMILES for 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2CC(F)CC2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2cc(Oc3ncccn3)ccc12.

What is the InChIKey of 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The InChIKey is ILNSIQURJZVDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26ClF2N5O4/c1-19(42)25-17-40(28-15-21(10-11-23(25)28)45-33-37-12-5-13-38-33)18-30(43)41-16-20(35)14-29(41)32(44)39-27-9-4-7-24(31(27)36)22-6-2-3-8-26(22)34/h2-13,15,17,20,29H,14,16,18H2,1H3,(H,39,44).

What are the key properties of 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 630.05 g/mol, XLogP of 6.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 123279415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).