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

C25H26FN5O — CID 92568808

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

cyclopentyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone (PubChem CID 92568808) has the molecular formula C25H26FN5O and a molecular weight of 431.52 g/mol. Its IUPAC name is cyclopentyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone.

Molecular Properties

• Compound Name: cyclopentyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
• PubChem CID: 92568808
• Molecular Formula: C25H26FN5O
• Molecular Weight: 431.52 g/mol
• Exact Mass: 431.21
• IUPAC Name: cyclopentyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone
• SMILES: O=C(C1CCCC1)N1CCC[C@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1
• InChI: InChI=1S/C25H26FN5O/c26-19-7-3-8-20(15-19)28-23-16-21(17-10-12-27-13-11-17)29-24(30-23)22-9-4-14-31(22)25(32)18-5-1-2-6-18/h3,7-8,10-13,15-16,18,22H,1-2,4-6,9,14H2,(H,28,29,30)/t22-/m0/s1
• InChIKey: XKXIURINZAOAFH-QFIPXVFZSA-N
• XLogP: 5.28
• TPSA: 71.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	431.52
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of cyclopentyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone (CID 92568808) is cyclopentyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone.

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

The canonical SMILES for cyclopentyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone is O=C(C1CCCC1)N1CCC[C@H]1c1nc(Nc2cccc(F)c2)cc(-c2ccncc2)n1.

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

The InChIKey is XKXIURINZAOAFH-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H26FN5O/c26-19-7-3-8-20(15-19)28-23-16-21(17-10-12-27-13-11-17)29-24(30-23)22-9-4-14-31(22)25(32)18-5-1-2-6-18/h3,7-8,10-13,15-16,18,22H,1-2,4-6,9,14H2,(H,28,29,30)/t22-/m0/s1.

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

cyclopentyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone has a molecular weight of 431.52 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl-[(2S)-2-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92568808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).