N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide

C29H39ClF3N7O4S — CID 157049061

About N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide

N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide (PubChem CID 157049061) has the molecular formula C29H39ClF3N7O4S and a molecular weight of 674.19 g/mol. Its IUPAC name is N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide
• PubChem CID: 157049061
• Molecular Formula: C29H39ClF3N7O4S
• Molecular Weight: 674.19 g/mol
• Exact Mass: 673.24
• IUPAC Name: N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide
• SMILES: CC(COCCNS(=O)(=O)C(F)(F)F)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1
• InChI: InChI=1S/C29H39ClF3N7O4S/c1-20(17-44-14-11-37-45(41,42)29(31,32)33)38-21-5-7-22(8-6-21)39-27-15-23(24(30)16-35-27)25-3-2-4-26(40-25)36-19-28(18-34)9-12-43-13-10-28/h2-4,15-16,20-22,37-38H,5-14,17,19H2,1H3,(H,35,39)(H,36,40)
• InChIKey: KWDKPWGMOHUDFP-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 150.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	674.19
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide?

The IUPAC name of N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide (CID 157049061) is N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide.

What is the SMILES notation for N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide?

The canonical SMILES for N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide is CC(COCCNS(=O)(=O)C(F)(F)F)NC1CCC(Nc2cc(-c3cccc(NCC4(C#N)CCOCC4)n3)c(Cl)cn2)CC1.

What is the InChIKey of N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide?

The InChIKey is KWDKPWGMOHUDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39ClF3N7O4S/c1-20(17-44-14-11-37-45(41,42)29(31,32)33)38-21-5-7-22(8-6-21)39-27-15-23(24(30)16-35-27)25-3-2-4-26(40-25)36-19-28(18-34)9-12-43-13-10-28/h2-4,15-16,20-22,37-38H,5-14,17,19H2,1H3,(H,35,39)(H,36,40).

What are the key properties of N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide?

N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide has a molecular weight of 674.19 g/mol, XLogP of 4.69, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[4-[[5-chloro-4-[6-[(4-cyanooxan-4-yl)methylamino]-2-pyridinyl]-2-pyridinyl]amino]cyclohexyl]amino]propoxy]ethyl]-1,1,1-trifluoromethanesulfonamide is sourced from PubChem (CID 157049061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).