2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C25H27F3N6O2S — CID 11466748

About 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide

2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 11466748) has the molecular formula C25H27F3N6O2S and a molecular weight of 532.59 g/mol. Its IUPAC name is 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 11466748
• Molecular Formula: C25H27F3N6O2S
• Molecular Weight: 532.59 g/mol
• Exact Mass: 532.19
• IUPAC Name: 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: CN(C)CCNCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(C(F)(F)F)cc2)ccn1
• InChI: InChI=1S/C25H27F3N6O2S/c1-34(2)13-12-29-15-22(35)33-21-14-17(9-11-30-21)16-37-24-20(4-3-10-31-24)23(36)32-19-7-5-18(6-8-19)25(26,27)28/h3-11,14,29H,12-13,15-16H2,1-2H3,(H,32,36)(H,30,33,35)
• InChIKey: DSSJLEYJSSTUBJ-UHFFFAOYSA-N
• XLogP: 4.13
• TPSA: 99.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.59
LogP ≤ 5	4.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 11466748) is 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN(C)CCNCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(C(F)(F)F)cc2)ccn1.

What is the InChIKey of 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is DSSJLEYJSSTUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O2S/c1-34(2)13-12-29-15-22(35)33-21-14-17(9-11-30-21)16-37-24-20(4-3-10-31-24)23(36)32-19-7-5-18(6-8-19)25(26,27)28/h3-11,14,29H,12-13,15-16H2,1-2H3,(H,32,36)(H,30,33,35).

What are the key properties of 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 532.59 g/mol, XLogP of 4.13, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11466748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).