5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one

C22H21F3N6O — CID 118092712

About 5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one

5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one (PubChem CID 118092712) has the molecular formula C22H21F3N6O and a molecular weight of 442.45 g/mol. Its IUPAC name is 5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one
• PubChem CID: 118092712
• Molecular Formula: C22H21F3N6O
• Molecular Weight: 442.45 g/mol
• Exact Mass: 442.17
• IUPAC Name: 5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(NCC3CCC(=O)N3)nc2)c1
• InChI: InChI=1S/C22H21F3N6O/c1-13-8-15(10-17(9-13)30-21-26-7-6-18(31-21)22(23,24)25)14-2-4-19(27-11-14)28-12-16-3-5-20(32)29-16/h2,4,6-11,16H,3,5,12H2,1H3,(H,27,28)(H,29,32)(H,26,30,31)
• InChIKey: RNUOIKFHBGGCLM-UHFFFAOYSA-N
• XLogP: 4.30
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	442.45
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one?

The IUPAC name of 5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one (CID 118092712) is 5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one.

What is the SMILES notation for 5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one?

The canonical SMILES for 5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(NCC3CCC(=O)N3)nc2)c1.

What is the InChIKey of 5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one?

The InChIKey is RNUOIKFHBGGCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O/c1-13-8-15(10-17(9-13)30-21-26-7-6-18(31-21)22(23,24)25)14-2-4-19(27-11-14)28-12-16-3-5-20(32)29-16/h2,4,6-11,16H,3,5,12H2,1H3,(H,27,28)(H,29,32)(H,26,30,31).

What are the key properties of 5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one?

5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one has a molecular weight of 442.45 g/mol, XLogP of 4.30, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]methyl]pyrrolidin-2-one is sourced from PubChem (CID 118092712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).