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

C21H19F3N6O — CID 118092802

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

4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pyrrolidin-2-one (PubChem CID 118092802) has the molecular formula C21H19F3N6O and a molecular weight of 428.42 g/mol. Its IUPAC name is 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pyrrolidin-2-one
• PubChem CID: 118092802
• Molecular Formula: C21H19F3N6O
• Molecular Weight: 428.42 g/mol
• Exact Mass: 428.16
• IUPAC Name: 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pyrrolidin-2-one
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccnc(NC3CNC(=O)C3)c2)c1
• InChI: InChI=1S/C21H19F3N6O/c1-12-6-14(13-2-4-25-18(9-13)28-16-10-19(31)27-11-16)8-15(7-12)29-20-26-5-3-17(30-20)21(22,23)24/h2-9,16H,10-11H2,1H3,(H,25,28)(H,27,31)(H,26,29,30)
• InChIKey: QEPZHOHCWQNGSM-UHFFFAOYSA-N
• XLogP: 3.91
• TPSA: 91.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.42
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pyrrolidin-2-one (CID 118092802) is 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pyrrolidin-2-one.

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

The canonical SMILES for 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pyrrolidin-2-one is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccnc(NC3CNC(=O)C3)c2)c1.

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

The InChIKey is QEPZHOHCWQNGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N6O/c1-12-6-14(13-2-4-25-18(9-13)28-16-10-19(31)27-11-16)8-15(7-12)29-20-26-5-3-17(30-20)21(22,23)24/h2-9,16H,10-11H2,1H3,(H,25,28)(H,27,31)(H,26,29,30).

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

4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pyrrolidin-2-one has a molecular weight of 428.42 g/mol, XLogP of 3.91, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]amino]pyrrolidin-2-one is sourced from PubChem (CID 118092802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).