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

C25H21FN6O — CID 92568854

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

[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone (PubChem CID 92568854) has the molecular formula C25H21FN6O and a molecular weight of 440.48 g/mol. Its IUPAC name is [(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

• Compound Name: [(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
• PubChem CID: 92568854
• Molecular Formula: C25H21FN6O
• Molecular Weight: 440.48 g/mol
• Exact Mass: 440.18
• IUPAC Name: [(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone
• SMILES: O=C(c1ccncc1)N1CC[C@@H](c2nc(Nc3cccc(F)c3)cc(-c3ccncc3)n2)C1
• InChI: InChI=1S/C25H21FN6O/c26-20-2-1-3-21(14-20)29-23-15-22(17-4-9-27-10-5-17)30-24(31-23)19-8-13-32(16-19)25(33)18-6-11-28-12-7-18/h1-7,9-12,14-15,19H,8,13,16H2,(H,29,30,31)/t19-/m1/s1
• InChIKey: RINDWQDDJPZZJM-LJQANCHMSA-N
• XLogP: 4.45
• TPSA: 83.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	440.48
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of [(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone (CID 92568854) is [(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone.

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

The canonical SMILES for [(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CC[C@@H](c2nc(Nc3cccc(F)c3)cc(-c3ccncc3)n2)C1.

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

The InChIKey is RINDWQDDJPZZJM-LJQANCHMSA-N. The full InChI is InChI=1S/C25H21FN6O/c26-20-2-1-3-21(14-20)29-23-15-22(17-4-9-27-10-5-17)30-24(31-23)19-8-13-32(16-19)25(33)18-6-11-28-12-7-18/h1-7,9-12,14-15,19H,8,13,16H2,(H,29,30,31)/t19-/m1/s1.

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

[(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 440.48 g/mol, XLogP of 4.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-3-[4-(3-fluoroanilino)-6-pyridin-4-ylpyrimidin-2-yl]pyrrolidin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 92568854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).