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

C24H24F3N5O4S — CID 11272607

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

2-[[2-[[2-(3-hydroxypropylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (PubChem CID 11272607) has the molecular formula C24H24F3N5O4S and a molecular weight of 535.55 g/mol. Its IUPAC name is 2-[[2-[[2-(3-hydroxypropylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-[[2-(3-hydroxypropylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• PubChem CID: 11272607
• Molecular Formula: C24H24F3N5O4S
• Molecular Weight: 535.55 g/mol
• Exact Mass: 535.15
• IUPAC Name: 2-[[2-[[2-(3-hydroxypropylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide
• SMILES: O=C(CNCCCO)Nc1cc(CSc2ncccc2C(=O)Nc2ccc(OC(F)(F)F)cc2)ccn1
• InChI: InChI=1S/C24H24F3N5O4S/c25-24(26,27)36-18-6-4-17(5-7-18)31-22(35)19-3-1-10-30-23(19)37-15-16-8-11-29-20(13-16)32-21(34)14-28-9-2-12-33/h1,3-8,10-11,13,28,33H,2,9,12,14-15H2,(H,31,35)(H,29,32,34)
• InChIKey: WOVVMGFFCUPHES-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 125.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.55
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	4
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-(3-hydroxypropylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-[[2-[[2-(3-hydroxypropylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide (CID 11272607) is 2-[[2-[[2-(3-hydroxypropylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide.

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

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

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

The InChIKey is WOVVMGFFCUPHES-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F3N5O4S/c25-24(26,27)36-18-6-4-17(5-7-18)31-22(35)19-3-1-10-30-23(19)37-15-16-8-11-29-20(13-16)32-21(34)14-28-9-2-12-33/h1,3-8,10-11,13,28,33H,2,9,12,14-15H2,(H,31,35)(H,29,32,34).

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

2-[[2-[[2-(3-hydroxypropylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide has a molecular weight of 535.55 g/mol, XLogP of 3.83, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-(3-hydroxypropylamino)acetyl]amino]-4-pyridinyl]methylsulfanyl]-N-[4-(trifluoromethoxy)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 11272607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).