7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide

C28H24F4N4O6S — CID 156872757

IUPAC7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)C(N)=O)C(F)(F)F)cc2sc(CO)nc12
InChIInChI=1S/C28H24F4N4O6S/c1-26(25(33)39)12-42-23-16(26)9-19(35-21(23)13-3-5-15(29)6-4-13)27(40,28(30,31)32)11-34-24(38)14-7-17(41-2)22-18(8-14)43-20(10-37)36-22/h3-9,37,40H,10-12H2,1-2H3,(H2,33,39)(H,34,38)
InChIKeyBSYSFNPTZQVZKP-UHFFFAOYSA-N
MW620.58 g/mol
LogP3.31
Rot. Bonds8

About 7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide

7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide (PubChem CID 156872757) has the molecular formula C28H24F4N4O6S and a molecular weight of 620.58 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide.

Molecular Properties

Compound Name7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
PubChem CID156872757
Molecular FormulaC28H24F4N4O6S
Molecular Weight620.58 g/mol
Exact Mass620.14
IUPAC Name7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide
SMILESCOc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)C(N)=O)C(F)(F)F)cc2sc(CO)nc12
InChIInChI=1S/C28H24F4N4O6S/c1-26(25(33)39)12-42-23-16(26)9-19(35-21(23)13-3-5-15(29)6-4-13)27(40,28(30,31)32)11-34-24(38)14-7-17(41-2)22-18(8-14)43-20(10-37)36-22/h3-9,37,40H,10-12H2,1-2H3,(H2,33,39)(H,34,38)
InChIKeyBSYSFNPTZQVZKP-UHFFFAOYSA-N
XLogP3.31
TPSA156.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.58
LogP ≤ 53.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide?
The IUPAC name of 7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide (CID 156872757) is 7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide.
What is the SMILES notation for 7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide?
The canonical SMILES for 7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide is COc1cc(C(=O)NCC(O)(c2cc3c(c(-c4ccc(F)cc4)n2)OCC3(C)C(N)=O)C(F)(F)F)cc2sc(CO)nc12.
What is the InChIKey of 7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide?
The InChIKey is BSYSFNPTZQVZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N4O6S/c1-26(25(33)39)12-42-23-16(26)9-19(35-21(23)13-3-5-15(29)6-4-13)27(40,28(30,31)32)11-34-24(38)14-7-17(41-2)22-18(8-14)43-20(10-37)36-22/h3-9,37,40H,10-12H2,1-2H3,(H2,33,39)(H,34,38).
What are the key properties of 7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide?
7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide has a molecular weight of 620.58 g/mol, XLogP of 3.31, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-3-methyl-5-[1,1,1-trifluoro-2-hydroxy-3-[[2-(hydroxymethyl)-4-methoxy-1,3-benzothiazole-6-carbonyl]amino]propan-2-yl]-2H-furo[2,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 156872757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).