2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone

C26H28FN5O — CID 92568850

About 2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone

2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone (PubChem CID 92568850) has the molecular formula C26H28FN5O and a molecular weight of 445.54 g/mol. Its IUPAC name is 2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

Molecular Properties

• Compound Name: 2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• PubChem CID: 92568850
• Molecular Formula: C26H28FN5O
• Molecular Weight: 445.54 g/mol
• Exact Mass: 445.23
• IUPAC Name: 2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone
• SMILES: O=C(CC1CCCC1)N1CC[C@@H](c2nc(Nc3cccc(F)c3)cc(-c3ccncc3)n2)C1
• InChI: InChI=1S/C26H28FN5O/c27-21-6-3-7-22(15-21)29-24-16-23(19-8-11-28-12-9-19)30-26(31-24)20-10-13-32(17-20)25(33)14-18-4-1-2-5-18/h3,6-9,11-12,15-16,18,20H,1-2,4-5,10,13-14,17H2,(H,29,30,31)/t20-/m1/s1
• InChIKey: ZDALSQJWIRTKJU-HXUWFJFHSA-N
• XLogP: 5.32
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.54
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The IUPAC name of 2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone (CID 92568850) is 2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone.

What is the SMILES notation for 2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The canonical SMILES for 2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone is O=C(CC1CCCC1)N1CC[C@@H](c2nc(Nc3cccc(F)c3)cc(-c3ccncc3)n2)C1.

What is the InChIKey of 2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

The InChIKey is ZDALSQJWIRTKJU-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H28FN5O/c27-21-6-3-7-22(15-21)29-24-16-23(19-8-11-28-12-9-19)30-26(31-24)20-10-13-32(17-20)25(33)14-18-4-1-2-5-18/h3,6-9,11-12,15-16,18,20H,1-2,4-5,10,13-14,17H2,(H,29,30,31)/t20-/m1/s1.

What are the key properties of 2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone?

2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone has a molecular weight of 445.54 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopentyl-1-[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]ethanone is sourced from PubChem (CID 92568850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).