3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide

C22H21F3N6O2 — CID 118093068

About 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide

3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide (PubChem CID 118093068) has the molecular formula C22H21F3N6O2 and a molecular weight of 458.44 g/mol. Its IUPAC name is 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide
• PubChem CID: 118093068
• Molecular Formula: C22H21F3N6O2
• Molecular Weight: 458.44 g/mol
• Exact Mass: 458.17
• IUPAC Name: 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide
• SMILES: Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C3(O)CCN(C(N)=O)C3)nc2)c1
• InChI: InChI=1S/C22H21F3N6O2/c1-13-8-15(10-16(9-13)29-20-27-6-4-18(30-20)22(23,24)25)14-2-3-17(28-11-14)21(33)5-7-31(12-21)19(26)32/h2-4,6,8-11,33H,5,7,12H2,1H3,(H2,26,32)(H,27,29,30)
• InChIKey: JPUUUJQBVPQZBB-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 117.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.44
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide?

The IUPAC name of 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide (CID 118093068) is 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide?

The canonical SMILES for 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide is Cc1cc(Nc2nccc(C(F)(F)F)n2)cc(-c2ccc(C3(O)CCN(C(N)=O)C3)nc2)c1.

What is the InChIKey of 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide?

The InChIKey is JPUUUJQBVPQZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F3N6O2/c1-13-8-15(10-16(9-13)29-20-27-6-4-18(30-20)22(23,24)25)14-2-3-17(28-11-14)21(33)5-7-31(12-21)19(26)32/h2-4,6,8-11,33H,5,7,12H2,1H3,(H2,26,32)(H,27,29,30).

What are the key properties of 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide?

3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide has a molecular weight of 458.44 g/mol, XLogP of 3.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-3-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 118093068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).