(2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol

C27H23BrF5N7O4S — CID 174084171

IUPAC(2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol
SMILESCO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(Br)cnc2C(F)(F)F)C(O)C1n1cc(-c2cc3scnc3c(F)c2F)cn1
InChIInChI=1S/C27H23BrF5N7O4S/c1-10(41)22-23(43-3)20(39-8-12(6-36-39)14-5-16-19(35-9-45-16)18(30)17(14)29)21(42)24(44-22)26-37-11(2)38-40(26)15-4-13(28)7-34-25(15)27(31,32)33/h4-10,20-24,41-42H,1-3H3/t10?,20?,21?,22?,23-,24-/m1/s1
InChIKeyMABOBLBYIZZRIO-YKLSHRBJSA-N
MW716.49 g/mol
LogP4.94
Rot. Bonds6

About (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol

(2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol (PubChem CID 174084171) has the molecular formula C27H23BrF5N7O4S and a molecular weight of 716.49 g/mol. Its IUPAC name is (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol.

Molecular Properties

Compound Name(2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol
PubChem CID174084171
Molecular FormulaC27H23BrF5N7O4S
Molecular Weight716.49 g/mol
Exact Mass715.06
IUPAC Name(2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol
SMILESCO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(Br)cnc2C(F)(F)F)C(O)C1n1cc(-c2cc3scnc3c(F)c2F)cn1
InChIInChI=1S/C27H23BrF5N7O4S/c1-10(41)22-23(43-3)20(39-8-12(6-36-39)14-5-16-19(35-9-45-16)18(30)17(14)29)21(42)24(44-22)26-37-11(2)38-40(26)15-4-13(28)7-34-25(15)27(31,32)33/h4-10,20-24,41-42H,1-3H3/t10?,20?,21?,22?,23-,24-/m1/s1
InChIKeyMABOBLBYIZZRIO-YKLSHRBJSA-N
XLogP4.94
TPSA133.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.49
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol?
The IUPAC name of (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol (CID 174084171) is (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol.
What is the SMILES notation for (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol?
The canonical SMILES for (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol is CO[C@H]1C(C(C)O)O[C@@H](c2nc(C)nn2-c2cc(Br)cnc2C(F)(F)F)C(O)C1n1cc(-c2cc3scnc3c(F)c2F)cn1.
What is the InChIKey of (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol?
The InChIKey is MABOBLBYIZZRIO-YKLSHRBJSA-N. The full InChI is InChI=1S/C27H23BrF5N7O4S/c1-10(41)22-23(43-3)20(39-8-12(6-36-39)14-5-16-19(35-9-45-16)18(30)17(14)29)21(42)24(44-22)26-37-11(2)38-40(26)15-4-13(28)7-34-25(15)27(31,32)33/h4-10,20-24,41-42H,1-3H3/t10?,20?,21?,22?,23-,24-/m1/s1.
What are the key properties of (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol?
(2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol has a molecular weight of 716.49 g/mol, XLogP of 4.94, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-2-[2-[5-bromo-2-(trifluoromethyl)-3-pyridinyl]-5-methyl-1,2,4-triazol-3-yl]-4-[4-(4,5-difluoro-1,3-benzothiazol-6-yl)pyrazol-1-yl]-6-(1-hydroxyethyl)-5-methoxyoxan-3-ol is sourced from PubChem (CID 174084171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).