3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

C46H39FN10O2S2 — CID 123857699

IUPAC3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(c1ccccc1)n1c(SC(Cc2cc(Cn3c(SCC(=O)Nc4ccccc4)nnc3-c3cccnc3)ccc2F)C(=O)Nc2ccccc2)nnc1-c1cccnc1
InChIInChI=1S/C46H39FN10O2S2/c1-31(33-13-5-2-6-14-33)57-43(35-16-12-24-49-28-35)53-55-46(57)61-40(44(59)51-38-19-9-4-10-20-38)26-36-25-32(21-22-39(36)47)29-56-42(34-15-11-23-48-27-34)52-54-45(56)60-30-41(58)50-37-17-7-3-8-18-37/h2-25,27-28,31,40H,26,29-30H2,1H3,(H,50,58)(H,51,59)
InChIKeyFMNNULDNMNDDRT-UHFFFAOYSA-N
MW847.02 g/mol
LogP8.86
Rot. Bonds16

About 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide

3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 123857699) has the molecular formula C46H39FN10O2S2 and a molecular weight of 847.02 g/mol. Its IUPAC name is 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID123857699
Molecular FormulaC46H39FN10O2S2
Molecular Weight847.02 g/mol
Exact Mass846.27
IUPAC Name3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCC(c1ccccc1)n1c(SC(Cc2cc(Cn3c(SCC(=O)Nc4ccccc4)nnc3-c3cccnc3)ccc2F)C(=O)Nc2ccccc2)nnc1-c1cccnc1
InChIInChI=1S/C46H39FN10O2S2/c1-31(33-13-5-2-6-14-33)57-43(35-16-12-24-49-28-35)53-55-46(57)61-40(44(59)51-38-19-9-4-10-20-38)26-36-25-32(21-22-39(36)47)29-56-42(34-15-11-23-48-27-34)52-54-45(56)60-30-41(58)50-37-17-7-3-8-18-37/h2-25,27-28,31,40H,26,29-30H2,1H3,(H,50,58)(H,51,59)
InChIKeyFMNNULDNMNDDRT-UHFFFAOYSA-N
XLogP8.86
TPSA145.40 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.02
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 123857699) is 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is CC(c1ccccc1)n1c(SC(Cc2cc(Cn3c(SCC(=O)Nc4ccccc4)nnc3-c3cccnc3)ccc2F)C(=O)Nc2ccccc2)nnc1-c1cccnc1.
What is the InChIKey of 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is FMNNULDNMNDDRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H39FN10O2S2/c1-31(33-13-5-2-6-14-33)57-43(35-16-12-24-49-28-35)53-55-46(57)61-40(44(59)51-38-19-9-4-10-20-38)26-36-25-32(21-22-39(36)47)29-56-42(34-15-11-23-48-27-34)52-54-45(56)60-30-41(58)50-37-17-7-3-8-18-37/h2-25,27-28,31,40H,26,29-30H2,1H3,(H,50,58)(H,51,59).
What are the key properties of 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide?
3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 847.02 g/mol, XLogP of 8.86, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[3-(2-anilino-2-oxoethyl)sulfanyl-5-pyridin-3-yl-1,2,4-triazol-4-yl]methyl]-2-fluorophenyl]-N-phenyl-2-[[4-(1-phenylethyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 123857699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).