2-[[5-[2-[2-[4-[[2-[[5-(2,6-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]ethyl-ethylamino]-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide

C42H47F2N11O2S2 — CID 146639735

About 2-[[5-[2-[2-[4-[[2-[[5-(2,6-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]ethyl-ethylamino]-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide

2-[[5-[2-[2-[4-[[2-[[5-(2,6-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]ethyl-ethylamino]-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide (PubChem CID 146639735) has the molecular formula C42H47F2N11O2S2 and a molecular weight of 840.04 g/mol. Its IUPAC name is 2-[[5-[2-[2-[4-[[2-[[5-(2,6-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]ethyl-ethylamino]-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide.

Molecular Properties

• Compound Name: 2-[[5-[2-[2-[4-[[2-[[5-(2,6-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]ethyl-ethylamino]-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide
• PubChem CID: 146639735
• Molecular Formula: C42H47F2N11O2S2
• Molecular Weight: 840.04 g/mol
• Exact Mass: 839.33
• IUPAC Name: 2-[[5-[2-[2-[4-[[2-[[5-(2,6-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]ethyl-ethylamino]-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide
• SMILES: CCN(CCc1ccc(NC(=O)C(C)(C)Sc2nnc(-c3cc(F)nc(F)c3)n2CC)cc1)c1cc(-c2nnc(SC(C)(C)C(=O)Nc3ccccc3)n2CC)ccn1
• InChI: InChI=1S/C42H47F2N11O2S2/c1-8-53(34-26-28(20-22-45-34)35-49-51-39(54(35)9-2)58-41(4,5)37(56)46-30-14-12-11-13-15-30)23-21-27-16-18-31(19-17-27)47-38(57)42(6,7)59-40-52-50-36(55(40)10-3)29-24-32(43)48-33(44)25-29/h11-20,22,24-26H,8-10,21,23H2,1-7H3,(H,46,56)(H,47,57)
• InChIKey: MDDPZSSLJCYPDM-UHFFFAOYSA-N
• XLogP: 8.40
• TPSA: 148.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 17
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.04
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-[2-[4-[[2-[[5-(2,6-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]ethyl-ethylamino]-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide?

The IUPAC name of 2-[[5-[2-[2-[4-[[2-[[5-(2,6-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]ethyl-ethylamino]-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide (CID 146639735) is 2-[[5-[2-[2-[4-[[2-[[5-(2,6-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]ethyl-ethylamino]-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide.

What is the SMILES notation for 2-[[5-[2-[2-[4-[[2-[[5-(2,6-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]ethyl-ethylamino]-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide?

The canonical SMILES for 2-[[5-[2-[2-[4-[[2-[[5-(2,6-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]ethyl-ethylamino]-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide is CCN(CCc1ccc(NC(=O)C(C)(C)Sc2nnc(-c3cc(F)nc(F)c3)n2CC)cc1)c1cc(-c2nnc(SC(C)(C)C(=O)Nc3ccccc3)n2CC)ccn1.

What is the InChIKey of 2-[[5-[2-[2-[4-[[2-[[5-(2,6-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]ethyl-ethylamino]-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide?

The InChIKey is MDDPZSSLJCYPDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47F2N11O2S2/c1-8-53(34-26-28(20-22-45-34)35-49-51-39(54(35)9-2)58-41(4,5)37(56)46-30-14-12-11-13-15-30)23-21-27-16-18-31(19-17-27)47-38(57)42(6,7)59-40-52-50-36(55(40)10-3)29-24-32(43)48-33(44)25-29/h11-20,22,24-26H,8-10,21,23H2,1-7H3,(H,46,56)(H,47,57).

What are the key properties of 2-[[5-[2-[2-[4-[[2-[[5-(2,6-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]ethyl-ethylamino]-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide?

2-[[5-[2-[2-[4-[[2-[[5-(2,6-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]ethyl-ethylamino]-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide has a molecular weight of 840.04 g/mol, XLogP of 8.40, 17 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-[2-[4-[[2-[[5-(2,6-difluoro-4-pyridinyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methylpropanoyl]amino]phenyl]ethyl-ethylamino]-4-pyridinyl]-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-2-methyl-N-phenylpropanamide is sourced from PubChem (CID 146639735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).