N-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C37H38F2N8O4S2 — CID 123206190

IUPACN-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(CCc3ccc(-c4nnc(SCC(=O)Nc5ccc(C(C)C)cc5F)n4CC)o3)cc2F)nnc1-c1ccco1
InChIInChI=1S/C37H38F2N8O4S2/c1-5-46-34(30-8-7-17-50-30)42-44-36(46)52-20-32(48)40-28-14-10-23(18-26(28)38)9-12-25-13-16-31(51-25)35-43-45-37(47(35)6-2)53-21-33(49)41-29-15-11-24(22(3)4)19-27(29)39/h7-8,10-11,13-19,22H,5-6,9,12,20-21H2,1-4H3,(H,40,48)(H,41,49)
InChIKeyJQSQYQSRTNXJNT-UHFFFAOYSA-N
MW760.89 g/mol
LogP8.08
Rot. Bonds16

About N-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 123206190) has the molecular formula C37H38F2N8O4S2 and a molecular weight of 760.89 g/mol. Its IUPAC name is N-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID123206190
Molecular FormulaC37H38F2N8O4S2
Molecular Weight760.89 g/mol
Exact Mass760.24
IUPAC NameN-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCCn1c(SCC(=O)Nc2ccc(CCc3ccc(-c4nnc(SCC(=O)Nc5ccc(C(C)C)cc5F)n4CC)o3)cc2F)nnc1-c1ccco1
InChIInChI=1S/C37H38F2N8O4S2/c1-5-46-34(30-8-7-17-50-30)42-44-36(46)52-20-32(48)40-28-14-10-23(18-26(28)38)9-12-25-13-16-31(51-25)35-43-45-37(47(35)6-2)53-21-33(49)41-29-15-11-24(22(3)4)19-27(29)39/h7-8,10-11,13-19,22H,5-6,9,12,20-21H2,1-4H3,(H,40,48)(H,41,49)
InChIKeyJQSQYQSRTNXJNT-UHFFFAOYSA-N
XLogP8.08
TPSA145.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500760.89
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze N-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 123206190) is N-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CCn1c(SCC(=O)Nc2ccc(CCc3ccc(-c4nnc(SCC(=O)Nc5ccc(C(C)C)cc5F)n4CC)o3)cc2F)nnc1-c1ccco1.
What is the InChIKey of N-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is JQSQYQSRTNXJNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38F2N8O4S2/c1-5-46-34(30-8-7-17-50-30)42-44-36(46)52-20-32(48)40-28-14-10-23(18-26(28)38)9-12-25-13-16-31(51-25)35-43-45-37(47(35)6-2)53-21-33(49)41-29-15-11-24(22(3)4)19-27(29)39/h7-8,10-11,13-19,22H,5-6,9,12,20-21H2,1-4H3,(H,40,48)(H,41,49).
What are the key properties of N-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 760.89 g/mol, XLogP of 8.08, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[5-[4-ethyl-5-[2-(2-fluoro-4-propan-2-ylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]furan-2-yl]ethyl]-2-fluorophenyl]-2-[[4-ethyl-5-(furan-2-yl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 123206190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).