1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C24H22F4N8O3S — CID 118640998

IUPAC1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccn1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)s1
InChIInChI=1S/C24H22F4N8O3S/c25-16(7-8-21-33-34-23(40-21)31-20(37)11-17-5-1-2-9-29-17)13-36-14-19(32-35-36)22(38)30-12-15-4-3-6-18(10-15)39-24(26,27)28/h1-6,9-10,14,16H,7-8,11-13H2,(H,30,38)(H,31,34,37)
InChIKeyBQOSJNAOBLDPOU-UHFFFAOYSA-N
MW578.55 g/mol
LogP3.51
Rot. Bonds12

About 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118640998) has the molecular formula C24H22F4N8O3S and a molecular weight of 578.55 g/mol. Its IUPAC name is 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID118640998
Molecular FormulaC24H22F4N8O3S
Molecular Weight578.55 g/mol
Exact Mass578.15
IUPAC Name1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1ccccn1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)s1
InChIInChI=1S/C24H22F4N8O3S/c25-16(7-8-21-33-34-23(40-21)31-20(37)11-17-5-1-2-9-29-17)13-36-14-19(32-35-36)22(38)30-12-15-4-3-6-18(10-15)39-24(26,27)28/h1-6,9-10,14,16H,7-8,11-13H2,(H,30,38)(H,31,34,37)
InChIKeyBQOSJNAOBLDPOU-UHFFFAOYSA-N
XLogP3.51
TPSA136.81 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.55
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118640998) is 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(Cc1ccccn1)Nc1nnc(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)s1.
What is the InChIKey of 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is BQOSJNAOBLDPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F4N8O3S/c25-16(7-8-21-33-34-23(40-21)31-20(37)11-17-5-1-2-9-29-17)13-36-14-19(32-35-36)22(38)30-12-15-4-3-6-18(10-15)39-24(26,27)28/h1-6,9-10,14,16H,7-8,11-13H2,(H,30,38)(H,31,34,37).
What are the key properties of 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 578.55 g/mol, XLogP of 3.51, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-fluoro-4-[5-[(2-pyridin-2-ylacetyl)amino]-1,3,4-thiadiazol-2-yl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118640998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).