3-[2-[4-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one

C32H28F4N4O2 — CID 162119317

About 3-[2-[4-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one

3-[2-[4-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one (PubChem CID 162119317) has the molecular formula C32H28F4N4O2 and a molecular weight of 576.59 g/mol. Its IUPAC name is 3-[2-[4-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one.

Molecular Properties

• Compound Name: 3-[2-[4-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one
• PubChem CID: 162119317
• Molecular Formula: C32H28F4N4O2
• Molecular Weight: 576.59 g/mol
• Exact Mass: 576.21
• IUPAC Name: 3-[2-[4-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one
• SMILES: CN1CC=C(c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC(F)(F)F)cc(-c5ccc(F)cc5)c4=O)cc3)c2)CC1
• InChI: InChI=1S/C32H28F4N4O2/c1-39-12-10-21(11-13-39)24-15-26(31(37)38-16-24)22-4-2-20(3-5-22)14-29(41)28-18-40(19-32(34,35)36)17-27(30(28)42)23-6-8-25(33)9-7-23/h2-10,15-18H,11-14,19H2,1H3,(H2,37,38)
• InChIKey: ZHETYAPQOCWESO-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 81.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.59
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one?

The IUPAC name of 3-[2-[4-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one (CID 162119317) is 3-[2-[4-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one.

What is the SMILES notation for 3-[2-[4-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one?

The canonical SMILES for 3-[2-[4-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one is CN1CC=C(c2cnc(N)c(-c3ccc(CC(=O)c4cn(CC(F)(F)F)cc(-c5ccc(F)cc5)c4=O)cc3)c2)CC1.

What is the InChIKey of 3-[2-[4-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one?

The InChIKey is ZHETYAPQOCWESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28F4N4O2/c1-39-12-10-21(11-13-39)24-15-26(31(37)38-16-24)22-4-2-20(3-5-22)14-29(41)28-18-40(19-32(34,35)36)17-27(30(28)42)23-6-8-25(33)9-7-23/h2-10,15-18H,11-14,19H2,1H3,(H2,37,38).

What are the key properties of 3-[2-[4-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one?

3-[2-[4-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one has a molecular weight of 576.59 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[2-amino-5-(1-methyl-3,6-dihydro-2H-pyridin-4-yl)-3-pyridinyl]phenyl]acetyl]-5-(4-fluorophenyl)-1-(2,2,2-trifluoroethyl)pyridin-4-one is sourced from PubChem (CID 162119317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).