(4R)-1-[3-[3-acetyl-5-(2-chloropyrimidin-5-yl)oxyindol-1-yl]prop-1-en-2-yl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

C34H27Cl2F2N5O3 — CID 145080379

About (4R)-1-[3-[3-acetyl-5-(2-chloropyrimidin-5-yl)oxyindol-1-yl]prop-1-en-2-yl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide

(4R)-1-[3-[3-acetyl-5-(2-chloropyrimidin-5-yl)oxyindol-1-yl]prop-1-en-2-yl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (PubChem CID 145080379) has the molecular formula C34H27Cl2F2N5O3 and a molecular weight of 662.52 g/mol. Its IUPAC name is (4R)-1-[3-[3-acetyl-5-(2-chloropyrimidin-5-yl)oxyindol-1-yl]prop-1-en-2-yl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (4R)-1-[3-[3-acetyl-5-(2-chloropyrimidin-5-yl)oxyindol-1-yl]prop-1-en-2-yl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• PubChem CID: 145080379
• Molecular Formula: C34H27Cl2F2N5O3
• Molecular Weight: 662.52 g/mol
• Exact Mass: 661.15
• IUPAC Name: (4R)-1-[3-[3-acetyl-5-(2-chloropyrimidin-5-yl)oxyindol-1-yl]prop-1-en-2-yl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide
• SMILES: C=C(Cn1cc(C(C)=O)c2cc(Oc3cnc(Cl)nc3)ccc21)N1C[C@H](F)CC1C(=O)Nc1cccc(-c2ccccc2Cl)c1F
• InChI: InChI=1S/C34H27Cl2F2N5O3/c1-19(16-42-18-27(20(2)44)26-13-22(10-11-30(26)42)46-23-14-39-34(36)40-15-23)43-17-21(37)12-31(43)33(45)41-29-9-5-7-25(32(29)38)24-6-3-4-8-28(24)35/h3-11,13-15,18,21,31H,1,12,16-17H2,2H3,(H,41,45)/t21-,31?/m1/s1
• InChIKey: GVLCLNLWOIIQAD-UBIBJYAGSA-N
• XLogP: 8.10
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.52
LogP ≤ 5	8.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4R)-1-[3-[3-acetyl-5-(2-chloropyrimidin-5-yl)oxyindol-1-yl]prop-1-en-2-yl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide?

The IUPAC name of (4R)-1-[3-[3-acetyl-5-(2-chloropyrimidin-5-yl)oxyindol-1-yl]prop-1-en-2-yl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide (CID 145080379) is (4R)-1-[3-[3-acetyl-5-(2-chloropyrimidin-5-yl)oxyindol-1-yl]prop-1-en-2-yl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide.

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

The canonical SMILES for (4R)-1-[3-[3-acetyl-5-(2-chloropyrimidin-5-yl)oxyindol-1-yl]prop-1-en-2-yl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is C=C(Cn1cc(C(C)=O)c2cc(Oc3cnc(Cl)nc3)ccc21)N1C[C@H](F)CC1C(=O)Nc1cccc(-c2ccccc2Cl)c1F.

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

The InChIKey is GVLCLNLWOIIQAD-UBIBJYAGSA-N. The full InChI is InChI=1S/C34H27Cl2F2N5O3/c1-19(16-42-18-27(20(2)44)26-13-22(10-11-30(26)42)46-23-14-39-34(36)40-15-23)43-17-21(37)12-31(43)33(45)41-29-9-5-7-25(32(29)38)24-6-3-4-8-28(24)35/h3-11,13-15,18,21,31H,1,12,16-17H2,2H3,(H,41,45)/t21-,31?/m1/s1.

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

(4R)-1-[3-[3-acetyl-5-(2-chloropyrimidin-5-yl)oxyindol-1-yl]prop-1-en-2-yl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide has a molecular weight of 662.52 g/mol, XLogP of 8.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-1-[3-[3-acetyl-5-(2-chloropyrimidin-5-yl)oxyindol-1-yl]prop-1-en-2-yl]-N-[3-(2-chlorophenyl)-2-fluorophenyl]-4-fluoropyrrolidine-2-carboxamide is sourced from PubChem (CID 145080379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).