3-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]-1-pyridin-3-ylpropan-1-one

C32H32ClFN4O — CID 58127143

About 3-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]-1-pyridin-3-ylpropan-1-one

3-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]-1-pyridin-3-ylpropan-1-one (PubChem CID 58127143) has the molecular formula C32H32ClFN4O and a molecular weight of 543.09 g/mol. Its IUPAC name is 3-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]-1-pyridin-3-ylpropan-1-one.

Molecular Properties

• Compound Name: 3-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]-1-pyridin-3-ylpropan-1-one
• PubChem CID: 58127143
• Molecular Formula: C32H32ClFN4O
• Molecular Weight: 543.09 g/mol
• Exact Mass: 542.22
• IUPAC Name: 3-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]-1-pyridin-3-ylpropan-1-one
• SMILES: O=C(CCC1CCC(Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1)c1cccnc1
• InChI: InChI=1S/C32H32ClFN4O/c33-29-21-36-27(17-23-11-9-22(10-12-23)13-14-31(39)25-5-3-15-35-20-25)18-28(29)30-7-2-8-32(38-30)37-19-24-4-1-6-26(34)16-24/h1-8,15-16,18,20-23H,9-14,17,19H2,(H,37,38)
• InChIKey: RWAHUXLZKUQXPT-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	543.09
LogP ≤ 5	7.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]-1-pyridin-3-ylpropan-1-one?

The IUPAC name of 3-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]-1-pyridin-3-ylpropan-1-one (CID 58127143) is 3-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]-1-pyridin-3-ylpropan-1-one.

What is the SMILES notation for 3-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]-1-pyridin-3-ylpropan-1-one?

The canonical SMILES for 3-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]-1-pyridin-3-ylpropan-1-one is O=C(CCC1CCC(Cc2cc(-c3cccc(NCc4cccc(F)c4)n3)c(Cl)cn2)CC1)c1cccnc1.

What is the InChIKey of 3-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]-1-pyridin-3-ylpropan-1-one?

The InChIKey is RWAHUXLZKUQXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32ClFN4O/c33-29-21-36-27(17-23-11-9-22(10-12-23)13-14-31(39)25-5-3-15-35-20-25)18-28(29)30-7-2-8-32(38-30)37-19-24-4-1-6-26(34)16-24/h1-8,15-16,18,20-23H,9-14,17,19H2,(H,37,38).

What are the key properties of 3-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]-1-pyridin-3-ylpropan-1-one?

3-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]-1-pyridin-3-ylpropan-1-one has a molecular weight of 543.09 g/mol, XLogP of 7.96, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[[5-chloro-4-[6-[(3-fluorophenyl)methylamino]-2-pyridinyl]-2-pyridinyl]methyl]cyclohexyl]-1-pyridin-3-ylpropan-1-one is sourced from PubChem (CID 58127143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).