(5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol

C24H16BrCl2F5N6O4 — CID 168949673

IUPAC(5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESOC1CO[C@H]2C1O[C@@H](c1nc(Br)nn1-c1cc(Cl)cnc1C(F)(F)F)[C@@H](O)C2n1cc(-c2ccc(Cl)c(F)c2F)cn1
InChIInChI=1S/C24H16BrCl2F5N6O4/c25-23-35-22(38(36-23)12-3-9(26)5-33-21(12)24(30,31)32)20-17(40)16(19-18(42-20)13(39)7-41-19)37-6-8(4-34-37)10-1-2-11(27)15(29)14(10)28/h1-6,13,16-20,39-40H,7H2/t13?,16?,17-,18?,19+,20+/m0/s1
InChIKeyAAAAGKXKJCVTLD-KVLYHLBJSA-N
MW698.23 g/mol
LogP4.69
Rot. Bonds4

About (5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol

(5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (PubChem CID 168949673) has the molecular formula C24H16BrCl2F5N6O4 and a molecular weight of 698.23 g/mol. Its IUPAC name is (5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol.

Molecular Properties

Compound Name(5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
PubChem CID168949673
Molecular FormulaC24H16BrCl2F5N6O4
Molecular Weight698.23 g/mol
Exact Mass695.97
IUPAC Name(5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESOC1CO[C@H]2C1O[C@@H](c1nc(Br)nn1-c1cc(Cl)cnc1C(F)(F)F)[C@@H](O)C2n1cc(-c2ccc(Cl)c(F)c2F)cn1
InChIInChI=1S/C24H16BrCl2F5N6O4/c25-23-35-22(38(36-23)12-3-9(26)5-33-21(12)24(30,31)32)20-17(40)16(19-18(42-20)13(39)7-41-19)37-6-8(4-34-37)10-1-2-11(27)15(29)14(10)28/h1-6,13,16-20,39-40H,7H2/t13?,16?,17-,18?,19+,20+/m0/s1
InChIKeyAAAAGKXKJCVTLD-KVLYHLBJSA-N
XLogP4.69
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.23
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze (5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol with MolForge

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Related Compounds

(2~{S},3~{R},4~{R},5~{R},6~{R})-4-[4-[4-chloranyl-3,5-bis(fluoranyl)phenyl]-1,2,3-triazol-1-yl]-2-[2-[5-chloranyl-2-(trifluoromethyl)phenyl]-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)oxane-3,5-diol
CID 138505978
US11267811, Example 311
CID 138516679
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505700
(2S,3R,4R,5R,6R)-2-[2-(2,3-dichlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505703
(2S,3R,4R,5R,6R)-2-[2-(3-chlorophenyl)-5-methyl-1,2,4-triazol-3-yl]-6-(hydroxymethyl)-4-[4-(3,4,5-trifluorophenyl)triazol-1-yl]oxane-3,5-diol
CID 138505713
US11267811, Example A28
CID 138516435
US11267811, Example A27
CID 138516439
US11267811, Example A58
CID 138516445
Gal-3 inhibitor 6
CID 138516448
US11267811, Example 60
CID 138516510
US11267811, Example 309
CID 138516562
US11267811, Example 62
CID 138516627

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The IUPAC name of (5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (CID 168949673) is (5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol.
What is the SMILES notation for (5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The canonical SMILES for (5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is OC1CO[C@H]2C1O[C@@H](c1nc(Br)nn1-c1cc(Cl)cnc1C(F)(F)F)[C@@H](O)C2n1cc(-c2ccc(Cl)c(F)c2F)cn1.
What is the InChIKey of (5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The InChIKey is AAAAGKXKJCVTLD-KVLYHLBJSA-N. The full InChI is InChI=1S/C24H16BrCl2F5N6O4/c25-23-35-22(38(36-23)12-3-9(26)5-33-21(12)24(30,31)32)20-17(40)16(19-18(42-20)13(39)7-41-19)37-6-8(4-34-37)10-1-2-11(27)15(29)14(10)28/h1-6,13,16-20,39-40H,7H2/t13?,16?,17-,18?,19+,20+/m0/s1.
What are the key properties of (5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
(5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol has a molecular weight of 698.23 g/mol, XLogP of 4.69, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7aR)-5-[5-bromo-2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]-7-[4-(4-chloro-2,3-difluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is sourced from PubChem (CID 168949673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).