5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide

C41H37F8N17O4S2 — CID 138574716

IUPAC5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Cc1cc(CNC(=O)c2cn(CC(F)CCc3nnc(C(=O)NCc4cc(C(F)(F)F)ccn4)s3)nn2)ccn1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)s1
InChIInChI=1S/C41H37F8N17O4S2/c42-25(1-3-33-59-61-38(71-33)37(70)55-17-29-13-24(7-10-52-29)41(47,48)49)18-65-20-30(57-63-65)35(68)53-15-22-5-8-50-27(11-22)14-32(67)56-39-62-60-34(72-39)4-2-26(43)19-66-21-31(58-64-66)36(69)54-16-28-12-23(6-9-51-28)40(44,45)46/h5-13,20-21,25-26H,1-4,14-19H2,(H,53,68)(H,54,69)(H,55,70)(H,56,62,67)
InChIKeyUQNDMZWSJIYSRK-UHFFFAOYSA-N
MW1047.98 g/mol
LogP4.71
Rot. Bonds22

About 5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide

5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 138574716) has the molecular formula C41H37F8N17O4S2 and a molecular weight of 1047.98 g/mol. Its IUPAC name is 5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound Name5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID138574716
Molecular FormulaC41H37F8N17O4S2
Molecular Weight1047.98 g/mol
Exact Mass1047.25
IUPAC Name5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide
SMILESO=C(Cc1cc(CNC(=O)c2cn(CC(F)CCc3nnc(C(=O)NCc4cc(C(F)(F)F)ccn4)s3)nn2)ccn1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)s1
InChIInChI=1S/C41H37F8N17O4S2/c42-25(1-3-33-59-61-38(71-33)37(70)55-17-29-13-24(7-10-52-29)41(47,48)49)18-65-20-30(57-63-65)35(68)53-15-22-5-8-50-27(11-22)14-32(67)56-39-62-60-34(72-39)4-2-26(43)19-66-21-31(58-64-66)36(69)54-16-28-12-23(6-9-51-28)40(44,45)46/h5-13,20-21,25-26H,1-4,14-19H2,(H,53,68)(H,54,69)(H,55,70)(H,56,62,67)
InChIKeyUQNDMZWSJIYSRK-UHFFFAOYSA-N
XLogP4.71
TPSA268.05 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001047.98
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Analyze 5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of 5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide (CID 138574716) is 5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for 5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for 5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is O=C(Cc1cc(CNC(=O)c2cn(CC(F)CCc3nnc(C(=O)NCc4cc(C(F)(F)F)ccn4)s3)nn2)ccn1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cc(C(F)(F)F)ccn3)nn2)s1.
What is the InChIKey of 5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is UQNDMZWSJIYSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37F8N17O4S2/c42-25(1-3-33-59-61-38(71-33)37(70)55-17-29-13-24(7-10-52-29)41(47,48)49)18-65-20-30(57-63-65)35(68)53-15-22-5-8-50-27(11-22)14-32(67)56-39-62-60-34(72-39)4-2-26(43)19-66-21-31(58-64-66)36(69)54-16-28-12-23(6-9-51-28)40(44,45)46/h5-13,20-21,25-26H,1-4,14-19H2,(H,53,68)(H,54,69)(H,55,70)(H,56,62,67).
What are the key properties of 5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide?
5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 1047.98 g/mol, XLogP of 4.71, 22 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-fluoro-4-[4-[[2-[2-[[5-[3-fluoro-4-[4-[[4-(trifluoromethyl)-2-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]-4-pyridinyl]methylcarbamoyl]triazol-1-yl]butyl]-N-[[4-(trifluoromethyl)-2-pyridinyl]methyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 138574716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).