2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide

C39H42F2N8O4S2 — CID 123521803

IUPAC2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCCn1c(SC(C)C(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccc(CC(C)c2ccc(NC(=O)C(F)(F)Sc3nnc(-c4ccco4)n3CC)cc2)o1
InChIInChI=1S/C39H42F2N8O4S2/c1-7-48-34(45-46-37(48)54-25(6)35(50)42-28-15-11-26(12-16-28)23(3)4)32-20-19-30(53-32)22-24(5)27-13-17-29(18-14-27)43-36(51)39(40,41)55-38-47-44-33(49(38)8-2)31-10-9-21-52-31/h9-21,23-25H,7-8,22H2,1-6H3,(H,42,50)(H,43,51)
InChIKeyUSIPZCDEONTKPL-UHFFFAOYSA-N
MW788.95 g/mol
LogP9.34
Rot. Bonds16

About 2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide

2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (PubChem CID 123521803) has the molecular formula C39H42F2N8O4S2 and a molecular weight of 788.95 g/mol. Its IUPAC name is 2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.

Molecular Properties

Compound Name2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
PubChem CID123521803
Molecular FormulaC39H42F2N8O4S2
Molecular Weight788.95 g/mol
Exact Mass788.27
IUPAC Name2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide
SMILESCCn1c(SC(C)C(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccc(CC(C)c2ccc(NC(=O)C(F)(F)Sc3nnc(-c4ccco4)n3CC)cc2)o1
InChIInChI=1S/C39H42F2N8O4S2/c1-7-48-34(45-46-37(48)54-25(6)35(50)42-28-15-11-26(12-16-28)23(3)4)32-20-19-30(53-32)22-24(5)27-13-17-29(18-14-27)43-36(51)39(40,41)55-38-47-44-33(49(38)8-2)31-10-9-21-52-31/h9-21,23-25H,7-8,22H2,1-6H3,(H,42,50)(H,43,51)
InChIKeyUSIPZCDEONTKPL-UHFFFAOYSA-N
XLogP9.34
TPSA145.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500788.95
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The IUPAC name of 2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide (CID 123521803) is 2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide.
What is the SMILES notation for 2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The canonical SMILES for 2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is CCn1c(SC(C)C(=O)Nc2ccc(C(C)C)cc2)nnc1-c1ccc(CC(C)c2ccc(NC(=O)C(F)(F)Sc3nnc(-c4ccco4)n3CC)cc2)o1.
What is the InChIKey of 2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
The InChIKey is USIPZCDEONTKPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H42F2N8O4S2/c1-7-48-34(45-46-37(48)54-25(6)35(50)42-28-15-11-26(12-16-28)23(3)4)32-20-19-30(53-32)22-24(5)27-13-17-29(18-14-27)43-36(51)39(40,41)55-38-47-44-33(49(38)8-2)31-10-9-21-52-31/h9-21,23-25H,7-8,22H2,1-6H3,(H,42,50)(H,43,51).
What are the key properties of 2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide?
2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide has a molecular weight of 788.95 g/mol, XLogP of 9.34, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-ethyl-5-[5-[2-[4-[[2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]-2,2-difluoroacetyl]amino]phenyl]propyl]furan-2-yl]-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)propanamide is sourced from PubChem (CID 123521803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).