(2S,4R)-1-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C33H25ClF3N5O4 — CID 118324786

About (2S,4R)-1-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(2S,4R)-1-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 118324786) has the molecular formula C33H25ClF3N5O4 and a molecular weight of 648.04 g/mol. Its IUPAC name is (2S,4R)-1-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S,4R)-1-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 118324786
• Molecular Formula: C33H25ClF3N5O4
• Molecular Weight: 648.04 g/mol
• Exact Mass: 647.15
• IUPAC Name: (2S,4R)-1-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3ncc(F)cn3)cc12
• InChI: InChI=1S/C33H25ClF3N5O4/c1-18(43)25-16-41(28-10-9-21(12-24(25)28)46-33-38-13-20(36)14-39-33)17-30(44)42-15-19(35)11-29(42)32(45)40-27-8-4-6-23(31(27)37)22-5-2-3-7-26(22)34/h2-10,12-14,16,19,29H,11,15,17H2,1H3,(H,40,45)/t19-,29+/m1/s1
• InChIKey: QYOSSGCPJKXQIX-XBBWARJSSA-N
• XLogP: 6.60
• TPSA: 106.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	648.04
LogP ≤ 5	6.60
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-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (2S,4R)-1-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 118324786) is (2S,4R)-1-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S,4R)-1-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is CC(=O)c1cn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Nc2cccc(-c3ccccc3Cl)c2F)c2ccc(Oc3ncc(F)cn3)cc12.

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

The InChIKey is QYOSSGCPJKXQIX-XBBWARJSSA-N. The full InChI is InChI=1S/C33H25ClF3N5O4/c1-18(43)25-16-41(28-10-9-21(12-24(25)28)46-33-38-13-20(36)14-39-33)17-30(44)42-15-19(35)11-29(42)32(45)40-27-8-4-6-23(31(27)37)22-5-2-3-7-26(22)34/h2-10,12-14,16,19,29H,11,15,17H2,1H3,(H,40,45)/t19-,29+/m1/s1.

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

(2S,4R)-1-[2-[3-acetyl-5-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 648.04 g/mol, XLogP of 6.60, 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-(5-fluoropyrimidin-2-yl)oxyindol-1-yl]acetyl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 118324786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).