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

C23H23F3N6O — CID 118092960

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

(2S)-N-methyl-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carboxamide (PubChem CID 118092960) has the molecular formula C23H23F3N6O and a molecular weight of 456.47 g/mol. Its IUPAC name is (2S)-N-methyl-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-methyl-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carboxamide
• PubChem CID: 118092960
• Molecular Formula: C23H23F3N6O
• Molecular Weight: 456.47 g/mol
• Exact Mass: 456.19
• IUPAC Name: (2S)-N-methyl-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carboxamide
• SMILES: CNC(=O)[C@@H]1CCCN1c1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cn1
• InChI: InChI=1S/C23H23F3N6O/c1-14-10-16(12-17(11-14)30-22-28-8-7-19(31-22)23(24,25)26)15-5-6-20(29-13-15)32-9-3-4-18(32)21(33)27-2/h5-8,10-13,18H,3-4,9H2,1-2H3,(H,27,33)(H,28,30,31)/t18-/m0/s1
• InChIKey: KFEFLIQZHOJEGS-SFHVURJKSA-N
• XLogP: 4.32
• TPSA: 83.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.47
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (2S)-N-methyl-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carboxamide (CID 118092960) is (2S)-N-methyl-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for (2S)-N-methyl-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carboxamide is CNC(=O)[C@@H]1CCCN1c1ccc(-c2cc(C)cc(Nc3nccc(C(F)(F)F)n3)c2)cn1.

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

The InChIKey is KFEFLIQZHOJEGS-SFHVURJKSA-N. The full InChI is InChI=1S/C23H23F3N6O/c1-14-10-16(12-17(11-14)30-22-28-8-7-19(31-22)23(24,25)26)15-5-6-20(29-13-15)32-9-3-4-18(32)21(33)27-2/h5-8,10-13,18H,3-4,9H2,1-2H3,(H,27,33)(H,28,30,31)/t18-/m0/s1.

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

(2S)-N-methyl-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carboxamide has a molecular weight of 456.47 g/mol, XLogP of 4.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-methyl-1-[5-[3-methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-2-pyridinyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118092960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).