1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

C25H23F4N7O4S — CID 118622428

IUPAC1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1nccs1)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1
InChIInChI=1S/C25H23F4N7O4S/c26-17(4-7-35-8-5-18(11-23(35)38)32-21(37)12-22-30-6-9-41-22)14-36-15-20(33-34-36)24(39)31-13-16-2-1-3-19(10-16)40-25(27,28)29/h1-3,5-6,8-11,15,17H,4,7,12-14H2,(H,31,39)(H,32,37)
InChIKeyGESMKKUJVZYBII-UHFFFAOYSA-N
MW593.56 g/mol
LogP3.33
Rot. Bonds12

About 1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide

1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (PubChem CID 118622428) has the molecular formula C25H23F4N7O4S and a molecular weight of 593.56 g/mol. Its IUPAC name is 1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.

Molecular Properties

Compound Name1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
PubChem CID118622428
Molecular FormulaC25H23F4N7O4S
Molecular Weight593.56 g/mol
Exact Mass593.15
IUPAC Name1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide
SMILESO=C(Cc1nccs1)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1
InChIInChI=1S/C25H23F4N7O4S/c26-17(4-7-35-8-5-18(11-23(35)38)32-21(37)12-22-30-6-9-41-22)14-36-15-20(33-34-36)24(39)31-13-16-2-1-3-19(10-16)40-25(27,28)29/h1-3,5-6,8-11,15,17H,4,7,12-14H2,(H,31,39)(H,32,37)
InChIKeyGESMKKUJVZYBII-UHFFFAOYSA-N
XLogP3.33
TPSA133.03 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.56
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]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-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The IUPAC name of 1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide (CID 118622428) is 1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide.
What is the SMILES notation for 1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The canonical SMILES for 1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is O=C(Cc1nccs1)Nc1ccn(CCC(F)Cn2cc(C(=O)NCc3cccc(OC(F)(F)F)c3)nn2)c(=O)c1.
What is the InChIKey of 1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
The InChIKey is GESMKKUJVZYBII-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F4N7O4S/c26-17(4-7-35-8-5-18(11-23(35)38)32-21(37)12-22-30-6-9-41-22)14-36-15-20(33-34-36)24(39)31-13-16-2-1-3-19(10-16)40-25(27,28)29/h1-3,5-6,8-11,15,17H,4,7,12-14H2,(H,31,39)(H,32,37).
What are the key properties of 1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide?
1-[2-fluoro-4-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide has a molecular weight of 593.56 g/mol, XLogP of 3.33, 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-[2-oxo-4-[[2-(1,3-thiazol-2-yl)acetyl]amino]-1-pyridinyl]butyl]-N-[[3-(trifluoromethoxy)phenyl]methyl]triazole-4-carboxamide is sourced from PubChem (CID 118622428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).