2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3R)-3-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide

C27H26F4N6O — CID 69375661

About 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3R)-3-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide

2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3R)-3-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 69375661) has the molecular formula C27H26F4N6O and a molecular weight of 526.54 g/mol. Its IUPAC name is 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3R)-3-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3R)-3-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 69375661
• Molecular Formula: C27H26F4N6O
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.21
• IUPAC Name: 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3R)-3-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CNc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@]3(C)CCNC3)c2)cn1
• InChI: InChI=1S/C27H26F4N6O/c1-26(10-11-33-16-26)37(3)23-9-7-19(27(29,30)31)13-22(23)36-24(38)20-12-17(6-8-21(20)28)4-5-18-14-34-25(32-2)35-15-18/h6-9,12-15,33H,10-11,16H2,1-3H3,(H,36,38)(H,32,34,35)/t26-/m1/s1
• InChIKey: FYODFMVKSGEEPO-AREMUKBSSA-N
• XLogP: 4.52
• TPSA: 82.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3R)-3-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?

The IUPAC name of 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3R)-3-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide (CID 69375661) is 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3R)-3-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide.

What is the SMILES notation for 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3R)-3-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?

The canonical SMILES for 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3R)-3-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide is CNc1ncc(C#Cc2ccc(F)c(C(=O)Nc3cc(C(F)(F)F)ccc3N(C)[C@]3(C)CCNC3)c2)cn1.

What is the InChIKey of 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3R)-3-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?

The InChIKey is FYODFMVKSGEEPO-AREMUKBSSA-N. The full InChI is InChI=1S/C27H26F4N6O/c1-26(10-11-33-16-26)37(3)23-9-7-19(27(29,30)31)13-22(23)36-24(38)20-12-17(6-8-21(20)28)4-5-18-14-34-25(32-2)35-15-18/h6-9,12-15,33H,10-11,16H2,1-3H3,(H,36,38)(H,32,34,35)/t26-/m1/s1.

What are the key properties of 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3R)-3-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide?

2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3R)-3-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 526.54 g/mol, XLogP of 4.52, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-5-[2-[2-(methylamino)pyrimidin-5-yl]ethynyl]-N-[2-[methyl-[(3R)-3-methylpyrrolidin-3-yl]amino]-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 69375661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).