6-fluoro-3-[[5-[[4-[4-[3-[3-[3-[4-[3-[3-[(4-fluorophenyl)methyl]-5-(4-fluorophenyl)sulfanyl-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]phenyl]sulfonyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]-3-pyridinyl]sulfanyl]-4-[3-(1H-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole

C68H58F3N17O2S3 — CID 166927785

About 6-fluoro-3-[[5-[[4-[4-[3-[3-[3-[4-[3-[3-[(4-fluorophenyl)methyl]-5-(4-fluorophenyl)sulfanyl-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]phenyl]sulfonyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]-3-pyridinyl]sulfanyl]-4-[3-(1H-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole

6-fluoro-3-[[5-[[4-[4-[3-[3-[3-[4-[3-[3-[(4-fluorophenyl)methyl]-5-(4-fluorophenyl)sulfanyl-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]phenyl]sulfonyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]-3-pyridinyl]sulfanyl]-4-[3-(1H-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (PubChem CID 166927785) has the molecular formula C68H58F3N17O2S3 and a molecular weight of 1298.52 g/mol. Its IUPAC name is 6-fluoro-3-[[5-[[4-[4-[3-[3-[3-[4-[3-[3-[(4-fluorophenyl)methyl]-5-(4-fluorophenyl)sulfanyl-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]phenyl]sulfonyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]-3-pyridinyl]sulfanyl]-4-[3-(1H-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.

Molecular Properties

• Compound Name: 6-fluoro-3-[[5-[[4-[4-[3-[3-[3-[4-[3-[3-[(4-fluorophenyl)methyl]-5-(4-fluorophenyl)sulfanyl-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]phenyl]sulfonyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]-3-pyridinyl]sulfanyl]-4-[3-(1H-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
• PubChem CID: 166927785
• Molecular Formula: C68H58F3N17O2S3
• Molecular Weight: 1298.52 g/mol
• Exact Mass: 1297.41
• IUPAC Name: 6-fluoro-3-[[5-[[4-[4-[3-[3-[3-[4-[3-[3-[(4-fluorophenyl)methyl]-5-(4-fluorophenyl)sulfanyl-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]phenyl]sulfonyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]-3-pyridinyl]sulfanyl]-4-[3-(1H-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole
• SMILES: O=S(=O)(c1cccc(-c2nc(CCCn3c(Cc4ccc(F)cc4)nnc3Sc3ccc(F)cc3)c[nH]2)c1)c1nnc(Cc2cccc3ccccc23)n1CCCc1c[nH]c(-c2ccncc2Sc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)n1
• InChI: InChI=1S/C68H58F3N17O2S3/c69-48-19-17-43(18-20-48)32-61-80-83-66(91-54-24-21-49(70)22-25-54)86(61)30-6-13-52-39-75-64(78-52)46-11-4-15-55(33-46)93(89,90)68-85-82-63(34-45-10-3-9-44-8-1-2-16-56(44)45)88(68)31-7-14-53-40-76-65(79-53)58-27-28-72-41-60(58)92-67-84-81-62(87(67)29-5-12-51-38-73-42-77-51)35-47-37-74-59-36-50(71)23-26-57(47)59/h1-4,8-11,15-28,33,36-42,74H,5-7,12-14,29-32,34-35H2,(H,73,77)(H,75,78)(H,76,79)
• InChIKey: KCYHCSHXTWMHMY-UHFFFAOYSA-N
• XLogP: 13.22
• TPSA: 240.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 26
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1298.52
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[5-[[4-[4-[3-[3-[3-[4-[3-[3-[(4-fluorophenyl)methyl]-5-(4-fluorophenyl)sulfanyl-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]phenyl]sulfonyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]-3-pyridinyl]sulfanyl]-4-[3-(1H-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?

The IUPAC name of 6-fluoro-3-[[5-[[4-[4-[3-[3-[3-[4-[3-[3-[(4-fluorophenyl)methyl]-5-(4-fluorophenyl)sulfanyl-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]phenyl]sulfonyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]-3-pyridinyl]sulfanyl]-4-[3-(1H-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole (CID 166927785) is 6-fluoro-3-[[5-[[4-[4-[3-[3-[3-[4-[3-[3-[(4-fluorophenyl)methyl]-5-(4-fluorophenyl)sulfanyl-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]phenyl]sulfonyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]-3-pyridinyl]sulfanyl]-4-[3-(1H-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole.

What is the SMILES notation for 6-fluoro-3-[[5-[[4-[4-[3-[3-[3-[4-[3-[3-[(4-fluorophenyl)methyl]-5-(4-fluorophenyl)sulfanyl-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]phenyl]sulfonyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]-3-pyridinyl]sulfanyl]-4-[3-(1H-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?

The canonical SMILES for 6-fluoro-3-[[5-[[4-[4-[3-[3-[3-[4-[3-[3-[(4-fluorophenyl)methyl]-5-(4-fluorophenyl)sulfanyl-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]phenyl]sulfonyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]-3-pyridinyl]sulfanyl]-4-[3-(1H-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is O=S(=O)(c1cccc(-c2nc(CCCn3c(Cc4ccc(F)cc4)nnc3Sc3ccc(F)cc3)c[nH]2)c1)c1nnc(Cc2cccc3ccccc23)n1CCCc1c[nH]c(-c2ccncc2Sc2nnc(Cc3c[nH]c4cc(F)ccc34)n2CCCc2c[nH]cn2)n1.

What is the InChIKey of 6-fluoro-3-[[5-[[4-[4-[3-[3-[3-[4-[3-[3-[(4-fluorophenyl)methyl]-5-(4-fluorophenyl)sulfanyl-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]phenyl]sulfonyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]-3-pyridinyl]sulfanyl]-4-[3-(1H-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?

The InChIKey is KCYHCSHXTWMHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H58F3N17O2S3/c69-48-19-17-43(18-20-48)32-61-80-83-66(91-54-24-21-49(70)22-25-54)86(61)30-6-13-52-39-75-64(78-52)46-11-4-15-55(33-46)93(89,90)68-85-82-63(34-45-10-3-9-44-8-1-2-16-56(44)45)88(68)31-7-14-53-40-76-65(79-53)58-27-28-72-41-60(58)92-67-84-81-62(87(67)29-5-12-51-38-73-42-77-51)35-47-37-74-59-36-50(71)23-26-57(47)59/h1-4,8-11,15-28,33,36-42,74H,5-7,12-14,29-32,34-35H2,(H,73,77)(H,75,78)(H,76,79).

What are the key properties of 6-fluoro-3-[[5-[[4-[4-[3-[3-[3-[4-[3-[3-[(4-fluorophenyl)methyl]-5-(4-fluorophenyl)sulfanyl-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]phenyl]sulfonyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]-3-pyridinyl]sulfanyl]-4-[3-(1H-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole?

6-fluoro-3-[[5-[[4-[4-[3-[3-[3-[4-[3-[3-[(4-fluorophenyl)methyl]-5-(4-fluorophenyl)sulfanyl-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]phenyl]sulfonyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]-3-pyridinyl]sulfanyl]-4-[3-(1H-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole has a molecular weight of 1298.52 g/mol, XLogP of 13.22, 26 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-3-[[5-[[4-[4-[3-[3-[3-[4-[3-[3-[(4-fluorophenyl)methyl]-5-(4-fluorophenyl)sulfanyl-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]phenyl]sulfonyl-5-(naphthalen-1-ylmethyl)-1,2,4-triazol-4-yl]propyl]-1H-imidazol-2-yl]-3-pyridinyl]sulfanyl]-4-[3-(1H-imidazol-4-yl)propyl]-1,2,4-triazol-3-yl]methyl]-1H-indole is sourced from PubChem (CID 166927785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).