2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)-1-[(2S,4R)-2-[1-[3-(2-chlorophenyl)-2-fluoroanilino]ethenyl]-4-fluoropyrrolidin-1-yl]ethanone

C34H28ClF2N5O3 — CID 145080360

About 2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)-1-[(2S,4R)-2-[1-[3-(2-chlorophenyl)-2-fluoroanilino]ethenyl]-4-fluoropyrrolidin-1-yl]ethanone

2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)-1-[(2S,4R)-2-[1-[3-(2-chlorophenyl)-2-fluoroanilino]ethenyl]-4-fluoropyrrolidin-1-yl]ethanone (PubChem CID 145080360) has the molecular formula C34H28ClF2N5O3 and a molecular weight of 628.08 g/mol. Its IUPAC name is 2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)-1-[(2S,4R)-2-[1-[3-(2-chlorophenyl)-2-fluoroanilino]ethenyl]-4-fluoropyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)-1-[(2S,4R)-2-[1-[3-(2-chlorophenyl)-2-fluoroanilino]ethenyl]-4-fluoropyrrolidin-1-yl]ethanone
• PubChem CID: 145080360
• Molecular Formula: C34H28ClF2N5O3
• Molecular Weight: 628.08 g/mol
• Exact Mass: 627.18
• IUPAC Name: 2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)-1-[(2S,4R)-2-[1-[3-(2-chlorophenyl)-2-fluoroanilino]ethenyl]-4-fluoropyrrolidin-1-yl]ethanone
• SMILES: C=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(C)=O)c2ccc(Oc3ncccn3)cc21
• InChI: InChI=1S/C34H28ClF2N5O3/c1-20(40-29-10-5-8-26(33(29)37)24-7-3-4-9-28(24)35)30-15-22(36)17-42(30)32(44)19-41-18-27(21(2)43)25-12-11-23(16-31(25)41)45-34-38-13-6-14-39-34/h3-14,16,18,22,30,40H,1,15,17,19H2,2H3/t22-,30+/m1/s1
• InChIKey: ZPFHEKOWFTUYBF-RCRUUEGKSA-N
• XLogP: 7.45
• TPSA: 89.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.08
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)-1-[(2S,4R)-2-[1-[3-(2-chlorophenyl)-2-fluoroanilino]ethenyl]-4-fluoropyrrolidin-1-yl]ethanone?

The IUPAC name of 2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)-1-[(2S,4R)-2-[1-[3-(2-chlorophenyl)-2-fluoroanilino]ethenyl]-4-fluoropyrrolidin-1-yl]ethanone (CID 145080360) is 2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)-1-[(2S,4R)-2-[1-[3-(2-chlorophenyl)-2-fluoroanilino]ethenyl]-4-fluoropyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)-1-[(2S,4R)-2-[1-[3-(2-chlorophenyl)-2-fluoroanilino]ethenyl]-4-fluoropyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)-1-[(2S,4R)-2-[1-[3-(2-chlorophenyl)-2-fluoroanilino]ethenyl]-4-fluoropyrrolidin-1-yl]ethanone is C=C(Nc1cccc(-c2ccccc2Cl)c1F)[C@@H]1C[C@@H](F)CN1C(=O)Cn1cc(C(C)=O)c2ccc(Oc3ncccn3)cc21.

What is the InChIKey of 2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)-1-[(2S,4R)-2-[1-[3-(2-chlorophenyl)-2-fluoroanilino]ethenyl]-4-fluoropyrrolidin-1-yl]ethanone?

The InChIKey is ZPFHEKOWFTUYBF-RCRUUEGKSA-N. The full InChI is InChI=1S/C34H28ClF2N5O3/c1-20(40-29-10-5-8-26(33(29)37)24-7-3-4-9-28(24)35)30-15-22(36)17-42(30)32(44)19-41-18-27(21(2)43)25-12-11-23(16-31(25)41)45-34-38-13-6-14-39-34/h3-14,16,18,22,30,40H,1,15,17,19H2,2H3/t22-,30+/m1/s1.

What are the key properties of 2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)-1-[(2S,4R)-2-[1-[3-(2-chlorophenyl)-2-fluoroanilino]ethenyl]-4-fluoropyrrolidin-1-yl]ethanone?

2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)-1-[(2S,4R)-2-[1-[3-(2-chlorophenyl)-2-fluoroanilino]ethenyl]-4-fluoropyrrolidin-1-yl]ethanone has a molecular weight of 628.08 g/mol, XLogP of 7.45, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-acetyl-6-pyrimidin-2-yloxyindol-1-yl)-1-[(2S,4R)-2-[1-[3-(2-chlorophenyl)-2-fluoroanilino]ethenyl]-4-fluoropyrrolidin-1-yl]ethanone is sourced from PubChem (CID 145080360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).