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

C26H21ClF6N6O4 — CID 168949629

IUPAC(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-7-[4-(2,3,4-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESCCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4ccc(F)c(F)c4F)cn3)C2O)n(-c2cc(Cl)cnc2C(F)(F)F)n1
InChIInChI=1S/C26H21ClF6N6O4/c1-2-16-36-25(39(37-16)14-5-11(27)7-34-24(14)26(31,32)33)23-20(41)19(22-21(43-23)15(40)9-42-22)38-8-10(6-35-38)12-3-4-13(28)18(30)17(12)29/h3-8,15,19-23,40-41H,2,9H2,1H3/t15?,19?,20?,21?,22-,23-/m1/s1
InChIKeyDHAXJADWMGSZNF-QLGMWHAXSA-N
MW630.93 g/mol
LogP3.98
Rot. Bonds5

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

(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-7-[4-(2,3,4-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (PubChem CID 168949629) has the molecular formula C26H21ClF6N6O4 and a molecular weight of 630.93 g/mol. Its IUPAC name is (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-7-[4-(2,3,4-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol.

Molecular Properties

Compound Name(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-7-[4-(2,3,4-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
PubChem CID168949629
Molecular FormulaC26H21ClF6N6O4
Molecular Weight630.93 g/mol
Exact Mass630.12
IUPAC Name(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-7-[4-(2,3,4-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol
SMILESCCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4ccc(F)c(F)c4F)cn3)C2O)n(-c2cc(Cl)cnc2C(F)(F)F)n1
InChIInChI=1S/C26H21ClF6N6O4/c1-2-16-36-25(39(37-16)14-5-11(27)7-34-24(14)26(31,32)33)23-20(41)19(22-21(43-23)15(40)9-42-22)38-8-10(6-35-38)12-3-4-13(28)18(30)17(12)29/h3-8,15,19-23,40-41H,2,9H2,1H3/t15?,19?,20?,21?,22-,23-/m1/s1
InChIKeyDHAXJADWMGSZNF-QLGMWHAXSA-N
XLogP3.98
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.93
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-7-[4-(2,3,4-trifluorophenyl)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,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-7-[4-(2,3,4-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The IUPAC name of (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-7-[4-(2,3,4-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol (CID 168949629) is (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-7-[4-(2,3,4-trifluorophenyl)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,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-7-[4-(2,3,4-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The canonical SMILES for (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-7-[4-(2,3,4-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is CCc1nc([C@@H]2OC3C(O)CO[C@@H]3C(n3cc(-c4ccc(F)c(F)c4F)cn3)C2O)n(-c2cc(Cl)cnc2C(F)(F)F)n1.
What is the InChIKey of (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-7-[4-(2,3,4-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
The InChIKey is DHAXJADWMGSZNF-QLGMWHAXSA-N. The full InChI is InChI=1S/C26H21ClF6N6O4/c1-2-16-36-25(39(37-16)14-5-11(27)7-34-24(14)26(31,32)33)23-20(41)19(22-21(43-23)15(40)9-42-22)38-8-10(6-35-38)12-3-4-13(28)18(30)17(12)29/h3-8,15,19-23,40-41H,2,9H2,1H3/t15?,19?,20?,21?,22-,23-/m1/s1.
What are the key properties of (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-7-[4-(2,3,4-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol?
(5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-7-[4-(2,3,4-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol has a molecular weight of 630.93 g/mol, XLogP of 3.98, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,7aR)-5-[2-[5-chloro-2-(trifluoromethyl)-3-pyridinyl]-5-ethyl-1,2,4-triazol-3-yl]-7-[4-(2,3,4-trifluorophenyl)pyrazol-1-yl]-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyran-3,6-diol is sourced from PubChem (CID 168949629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).