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

C25H27F3N6O3S — CID 11307354

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

2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 11307354) has the molecular formula C25H27F3N6O3S and a molecular weight of 548.59 g/mol. Its IUPAC name is 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• PubChem CID: 11307354
• Molecular Formula: C25H27F3N6O3S
• Molecular Weight: 548.59 g/mol
• Exact Mass: 548.18
• IUPAC Name: 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• SMILES: CN(C)CCNCC(=O)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1
• InChI: InChI=1S/C25H27F3N6O3S/c1-34(2)13-12-29-15-22(35)33-21-14-17(9-11-30-21)16-38-24-20(4-3-10-31-24)23(36)32-18-5-7-19(8-6-18)37-25(26,27)28/h3-11,14,29H,12-13,15-16H2,1-2H3,(H,32,36)(H,30,33,35)
• InChIKey: FIIFHKDXMTXXNS-UHFFFAOYSA-N
• XLogP: 4.01
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.59
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 11307354) is 2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

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

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

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

The InChIKey is FIIFHKDXMTXXNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N6O3S/c1-34(2)13-12-29-15-22(35)33-21-14-17(9-11-30-21)16-38-24-20(4-3-10-31-24)23(36)32-18-5-7-19(8-6-18)37-25(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-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

2-[[2-[[2-[2-(dimethylamino)ethylamino]acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 548.59 g/mol, XLogP of 4.01, 12 rotatable bonds, 3 hydrogen bond donors, and 8 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-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11307354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).