6-[[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]-3-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridine-2-carbaldehyde

C24H25F3N6O2 — CID 146665774

About 6-[[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]-3-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridine-2-carbaldehyde

6-[[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]-3-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridine-2-carbaldehyde (PubChem CID 146665774) has the molecular formula C24H25F3N6O2 and a molecular weight of 486.50 g/mol. Its IUPAC name is 6-[[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]-3-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 6-[[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]-3-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridine-2-carbaldehyde
• PubChem CID: 146665774
• Molecular Formula: C24H25F3N6O2
• Molecular Weight: 486.50 g/mol
• Exact Mass: 486.20
• IUPAC Name: 6-[[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]-3-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridine-2-carbaldehyde
• SMILES: CN1CCN(Cc2ccc(Nc3cc(NCC(F)(F)F)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1
• InChI: InChI=1S/C24H25F3N6O2/c1-32-8-9-33(23(35)13-32)12-18-6-7-21(30-20(18)14-34)31-22-10-19(29-15-24(25,26)27)17(11-28-22)5-4-16-2-3-16/h6-7,10-11,14,16H,2-3,8-9,12-13,15H2,1H3,(H2,28,29,30,31)
• InChIKey: WPKJHAGUADGDDZ-UHFFFAOYSA-N
• XLogP: 3.04
• TPSA: 90.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	486.50
LogP ≤ 5	3.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]-3-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridine-2-carbaldehyde?

The IUPAC name of 6-[[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]-3-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridine-2-carbaldehyde (CID 146665774) is 6-[[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]-3-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridine-2-carbaldehyde.

What is the SMILES notation for 6-[[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]-3-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridine-2-carbaldehyde?

The canonical SMILES for 6-[[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]-3-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridine-2-carbaldehyde is CN1CCN(Cc2ccc(Nc3cc(NCC(F)(F)F)c(C#CC4CC4)cn3)nc2C=O)C(=O)C1.

What is the InChIKey of 6-[[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]-3-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridine-2-carbaldehyde?

The InChIKey is WPKJHAGUADGDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O2/c1-32-8-9-33(23(35)13-32)12-18-6-7-21(30-20(18)14-34)31-22-10-19(29-15-24(25,26)27)17(11-28-22)5-4-16-2-3-16/h6-7,10-11,14,16H,2-3,8-9,12-13,15H2,1H3,(H2,28,29,30,31).

What are the key properties of 6-[[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]-3-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridine-2-carbaldehyde?

6-[[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]-3-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridine-2-carbaldehyde has a molecular weight of 486.50 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[5-(2-cyclopropylethynyl)-4-(2,2,2-trifluoroethylamino)-2-pyridinyl]amino]-3-[(4-methyl-2-oxopiperazin-1-yl)methyl]pyridine-2-carbaldehyde is sourced from PubChem (CID 146665774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).